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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL240377
CHEMBL240377
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H31N3O2

Additional synonyms for CHEMBL240377 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1N(CCCCN2CCN(CC2)C(c3ccccc3)c4ccccc4)C(=O)c5ccccc15
Standard InChI InChI=1S/C29H31N3O2/c33-28-25-15-7-8-16-26(25)29(34)32(28)18 ...
Download InChI
Standard InChI Key OBIIIJJDTMSOQS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL240377

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
453.6 453.2416 4.47 8 43.86 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.51 4.2 3.82 3 34 0.37

Structural Alerts

There are 2 structural alerts for CHEMBL240377. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OBIIIJJDTMSOQS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL240377



BindingDB 50221375
eMolecules 5812193
IBM Patent System BB90FC4B96DE2A551FE88388815BE109
Mcule MCULE-1672715908
MolPort MolPort-002-908-049
PubChem 2822063
PubChem: Thomson Pharma 57270232
SureChEMBL SCHEMBL9256633
ZINC ZINC000020443359

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