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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2041177
CHEMBL2041177
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C32H31N7O4

Additional synonyms for CHEMBL2041177 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(ncn1)N2C(=O)N(C(=O)C23CCN(Cc4ncccc4C)CC3)c5ccc(cc5)c6 ...
Download SMILES
Standard InChI InChI=1S/C32H31N7O4/c1-21-4-3-15-34-26(21)19-37-16-13-32(14- ...
Download InChI
Standard InChI Key DYPIWIAOPDZEOO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2041177

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
577.7 577.2438 3.96 7 134.85 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 1 11 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.93 4.52 4.39 4 43 0.33

Structural Alerts

There are 1 structural alerts for CHEMBL2041177. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DYPIWIAOPDZEOO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2041177



BindingDB 50385790
PubChem 57384482
PubChem: Thomson Pharma 136914334
ZINC ZINC000084727206

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