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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL433715
CHEMBL433715
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H32N4O3

Additional synonyms for CHEMBL433715 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc2CCN(CCN3C(=O)c4ccccc4N=C3c5cccc(c5)N(C)C)Cc2cc1OC
Standard InChI InChI=1S/C29H32N4O3/c1-31(2)23-9-7-8-21(16-23)28-30-25-11-6- ...
Download InChI
Standard InChI Key KJWQAMYUAJXZCQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL433715

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
484.6 484.2474 4.21 7 59.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.14 2.95 1.98 4 36 0.39

Structural Alerts

There are no structural alerts for CHEMBL433715

Compound Cross References

ChemSpider ChemSpider:KJWQAMYUAJXZCQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL433715



BindingDB 50109785
Nikkaji J1.700.183C
PubChem 44369228
ZINC ZINC000013438273

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