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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL253878
CHEMBL253878
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C30H32N4OS

Additional synonyms for CHEMBL253878 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(Cc1ccccc1)NC2CCc3ccc(CCN4CCN(CC4)c5nsc6ccccc56)cc23
Standard InChI InChI=1S/C30H32N4OS/c35-29(21-22-6-2-1-3-7-22)31-27-13-12-24 ...
Download InChI
Standard InChI Key AKTHZRZKYPJJRC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL253878

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
496.7 496.2297 5.01 7 48.47 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 5 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.25 4.57 3.85 4 36 0.39

Structural Alerts

There are no structural alerts for CHEMBL253878

Compound Cross References

ChemSpider ChemSpider:AKTHZRZKYPJJRC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL253878



BindingDB 50231440
PubChem 44447018

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