ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1271631
CHEMBL1271631
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H32N4O2

Additional synonyms for CHEMBL1271631 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(C)C(=O)c1ccc2\C(=C(\Nc3ccc(CCN(C)C)cc3)/c4ccccc4)\C(=O)N ...
Download SMILES
Standard InChI InChI=1S/C29H32N4O2/c1-5-33(4)29(35)22-13-16-24-25(19-22)31- ...
Download InChI
Standard InChI Key KHPXUXMWUXXXLH-RQZHXJHFSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1271631

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
468.6 468.2525 4.82 8 64.68 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.34 9.47 2.87 .68 3 35 0.47

Structural Alerts

There are 3 structural alerts for CHEMBL1271631. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KHPXUXMWUXXXLH-RQZHXJHFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1271631



PubChem 49788424
PubChem: Thomson Pharma 103063428
SureChEMBL SCHEMBL2571969
ZINC ZINC000101372881

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