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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL452140
CHEMBL452140
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H17ClN4O2

Additional synonyms for CHEMBL452140 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)Oc2ccc(cc2[C@@H](Nc3n[nH]c4ccc(Cl)cc34)[C@@H]1O)C#N
Standard InChI InChI=1S/C19H17ClN4O2/c1-19(2)17(25)16(13-7-10(9-21)3-6-15(1 ...
Download InChI
Standard InChI Key XKOTZGGOROIHCO-SJORKVTESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL452140

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
368.8 368.104 3.85 2 93.96 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.21 1.81 4.47 4.47 3 26 0.64

Structural Alerts

There are no structural alerts for CHEMBL452140

Compound Cross References

ChemSpider ChemSpider:XKOTZGGOROIHCO-SJORKVTESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL452140



BindingDB 50247783
PubChem 44564321
ZINC ZINC000040380008

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