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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1774064
CHEMBL1774064
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H24Cl2N4O2

Additional synonyms for CHEMBL1774064 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1cccc(N2CCN(CCCCOc3ccc4C=CC(=O)Nc4n3)CC2)c1Cl
Standard InChI InChI=1S/C22H24Cl2N4O2/c23-17-4-3-5-18(21(17)24)28-13-11-27( ...
Download InChI
Standard InChI Key XBWNTYFNUFPCHL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1774064

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
447.4 446.1276 4.21 7 61.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.41 7.61 3.8 3.61 3 30 0.55

Structural Alerts

There are 3 structural alerts for CHEMBL1774064. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XBWNTYFNUFPCHL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1774064



BindingDB 50343261
IBM Patent System B42CBB4E22206368841AAD8FCA59EE43
PubChem 11662306
PubChem: Thomson Pharma 16765973
SureChEMBL SCHEMBL5366616
ZINC ZINC000038210675

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