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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL471496
CHEMBL471496
Compound Name
ChEMBL Synonyms BMS-345541
Max Phase 0
Trade Names
Molecular Formula C14H18ClN5

Additional synonyms for CHEMBL471496 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1
Standard InChI InChI=1S/C14H17N5.ClH/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19) ...
Download InChI
Standard InChI Key MIDKPVLYXNLFGZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL471496

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
255.3 255.1484 1.87 3 68.24 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.02 2.82 1.13 3 19 0.75

Structural Alerts

There are 1 structural alerts for CHEMBL471496. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MIDKPVLYXNLFGZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL471496



eMolecules 535542
EPA CompTox Dashboard DTXSID70203243
FDA SRS BXU277OCN5
MolPort MolPort-020-173-784
PubChem 9926054
PubChem: Thomson Pharma 14898025
SureChEMBL SCHEMBL14141907

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