ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL376408
CHEMBL376408
Compound Name
ChEMBL Synonyms ABT-737
Max Phase 0
Trade Names
Molecular Formula C42H45ClN6O5S2

Additional synonyms for CHEMBL376408 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC(= ...
Download SMILES
Standard InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10 ...
Download InChI
Standard InChI Key HPLNQCPCUACXLM-PGUFJCEWSA-N

Sources

  • AstraZeneca Deposited Data
  • BindingDB Database
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL376408

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
813.5 812.2581 7.88 16 128.13 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 2 2 11 2 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.65 9.37 8.51 6.01 5 56 0.06

Structural Alerts

There are 7 structural alerts for CHEMBL376408. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HPLNQCPCUACXLM-PGUFJCEWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL376408



BindingDB 21447
ChemicalBook CB51872885
eMolecules 27515373
EPA CompTox Dashboard DTXSID7042641
FDA SRS Z5NFR173NV
Guide to Pharmacology 8320
IBM Patent System 6625170DA0E1C4174EC4ACAB17596918
LINCS LSM-1180
MolPort MolPort-006-391-501
PDBe N3C
PubChem 11228183
PubChem: Thomson Pharma 16311417
Selleck ABT-737
SureChEMBL SCHEMBL158942
ZINC ZINC000094303099

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