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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL177611
CHEMBL177611
Compound Name PNU-282987
ChEMBL Synonyms PNU-282987
Max Phase 0
Trade Names
Molecular Formula C14H17ClN2O

Additional synonyms for CHEMBL177611 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(cc1)C(=O)N[C@H]2CN3CCC2CC3
Standard InChI InChI=1S/C14H17ClN2O/c15-12-3-1-11(2-4-12)14(18)16-13-9-17-7 ...
Download InChI
Standard InChI Key WECKJONDRAUFDD-ZDUSSCGKSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL177611

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
264.8 264.1029 2.24 2 32.34 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.87 9.59 2.39 -.02 1 18 0.89

Structural Alerts

There are no structural alerts for CHEMBL177611

Compound Cross References

ChemSpider ChemSpider:WECKJONDRAUFDD-ZDUSSCGKSA-N
PubChem SID: 26753273 SID: 29215135 SID: 90341456
Wikipedia PNU-282,987

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL177611



BindingDB 50161764 50161753
ChEBI 92508
eMolecules 11486956
FDA SRS 27M563MU5U
Guide to Pharmacology 3988
IBM Patent System 7C2B061F7C4CDEFA072F9A718A550C63
LINCS LSM-2634
Mcule MCULE-6526262797
MolPort MolPort-023-219-197 MolPort-003-983-664
Nikkaji J2.576.611C
PubChem 9795278
PubChem: Thomson Pharma 16302310 14799085 14750316
SureChEMBL SCHEMBL677422
ZINC ZINC000003990028

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