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Hemi-Babim

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Overview

Structure
DrugBank ID
DB01767
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0
Mechanism of Action

Identification

Generic Name
Hemi-Babim
DrugBank Accession Number
DB01767
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 290.3226
Monoisotopic: 290.127994478
Chemical Formula
C16H14N6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
AProthrombin
inhibitor
Humans
USerine protease 1Not AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzimidazoles
Sub Class
Not Available
Direct Parent
Benzimidazoles
Alternative Parents
Benzenoids / Imidazoles / Heteroaromatic compounds / Carboximidamides / Carboxamidines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Amidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzimidazole / Carboximidamide / Carboxylic acid amidine / Heteroaromatic compound / Hydrocarbon derivative
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
KKJYVDXDZURHMA-UHFFFAOYSA-N
InChI
InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)
IUPAC Name
2-[(1H-1,3-benzodiazol-2-yl)methyl]-1H-1,3-benzodiazole-5-carboximidamide
SMILES
NC(=N)C1=CC2=C(NC(CC3=NC4=C(N3)C=CC=C4)=N2)C=C1

References

General References
Not Available
PubChem Compound
1282
PubChem Substance
46508018
ChemSpider
1244
BindingDB
16303
ChEMBL
CHEMBL46148
ZINC
ZINC000002047318
PDBe Ligand
BAI
PDB Entries
1c1p / 1c1q / 1c1r / 1c1u

Clinical Trials

Clinical Trials
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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0274 mg/mLALOGPS
logP1.86ALOGPS
logP1.46Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)11.47Chemaxon
pKa (Strongest Basic)10.71Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area107.23 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity94.19 m3·mol-1Chemaxon
Polarizability31.77 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9801
Blood Brain Barrier+0.8749
Caco-2 permeable-0.8957
P-glycoprotein substrateSubstrate0.5473
P-glycoprotein inhibitor INon-inhibitor0.9076
P-glycoprotein inhibitor IINon-inhibitor0.7125
Renal organic cation transporterInhibitor0.5325
CYP450 2C9 substrateNon-substrate0.7882
CYP450 2D6 substrateNon-substrate0.7383
CYP450 3A4 substrateNon-substrate0.7391
CYP450 1A2 substrateInhibitor0.644
CYP450 2C9 inhibitorNon-inhibitor0.6728
CYP450 2D6 inhibitorNon-inhibitor0.6834
CYP450 2C19 inhibitorNon-inhibitor0.6953
CYP450 3A4 inhibitorInhibitor0.6244
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5188
Ames testNon AMES toxic0.7735
CarcinogenicityNon-carcinogens0.8974
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5354 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9842
hERG inhibition (predictor II)Non-inhibitor0.812
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00gi-0890000000-2ddb9d064c73f2dd45de
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-d9de7017c2bc72a6ae03
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-7c9683443c29f39c7856
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000b-0090000000-5f4d7dec535c43101f0d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-360d8b29d00da6008a4c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-5910000000-b5840a5319314279c00b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05ai-0960000000-0570978b86758a8cc64f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-176.6485
predicted
DeepCCS 1.0 (2019)
[M+H]+179.00652
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.92744
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
Specific Function
calcium ion binding
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
  2. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Details2. Serine protease 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form against all of these substrates
Specific Function
metal ion binding
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Serine protease 1
Molecular Weight
26557.88 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22