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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2041178
CHEMBL2041178
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C33H33N7O4

Additional synonyms for CHEMBL2041178 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)c1ccc(cc1)c2ccc(cc2)N3C(=O)N(c4cc(OC)ncn4)C5(CCN(Cc6n ...
Download SMILES
Standard InChI InChI=1S/C33H33N7O4/c1-22-5-4-16-35-27(22)20-38-17-14-33(15- ...
Download InChI
Standard InChI Key MRIBBXXALNMJDD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2041178

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
591.7 591.2594 4.22 7 120.86 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.93 4.38 4.25 4 44 0.32

Structural Alerts

There are 1 structural alerts for CHEMBL2041178. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MRIBBXXALNMJDD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2041178



BindingDB 50385791
PubChem 57384483
PubChem: Thomson Pharma 136914335
ZINC ZINC000084727208

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