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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14690
CHEMBL14690
Compound Name CLOBENPROPIT
ChEMBL Synonyms Clobenpropit
Max Phase 0
Trade Names
Molecular Formula C14H17ClN4S

Additional synonyms for CHEMBL14690 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(CNC(=N)SCCCc2c[nH]cn2)cc1
Standard InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1- ...
Download InChI
Standard InChI Key UCAIEVHKDLMIFL-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL14690

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
308.8 308.0862 3.13 8 89.86 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 4 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.56 2.85 2.04 2 20 0.4

Structural Alerts

There are 8 structural alerts for CHEMBL14690. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UCAIEVHKDLMIFL-UHFFFAOYSA-N
PubChem SID: 11113684 SID: 26751870
Wikipedia Clobenpropit

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14690



ACToR 145231-45-4
BindingDB 22541
Brenda 143441
ChEBI 64177
eMolecules 1934055
EPA CompTox Dashboard DTXSID3043738
FDA SRS RKU631JF4H
Guide to Pharmacology 1223
IBM Patent System 86ABF681A5B115E79C6094F1E1408428
KEGG Ligand C17934
LINCS LSM-3600
MolPort MolPort-009-019-361
NIH Clinical Collection SAM001247107
Nikkaji J506.353A
PubChem 2790
PubChem: Thomson Pharma 14825609
SureChEMBL SCHEMBL49050
ZINC ZINC000001538319

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/UCAIEVHKDLMIFL-UHFFFAOYSA-N spacer
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