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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL101227
CHEMBL101227
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H21ClN6S

Additional synonyms for CHEMBL101227 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1cc2c(ncnc2cc1Cl)N3CCN(CC3)\C(=N/Cc4ccccc4)\S
Standard InChI InChI=1S/C20H21ClN6S/c21-16-11-18-15(10-17(16)22)19(25-13-24 ...
Download InChI
Standard InChI Key AVBJDAGBNFAPAJ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL101227

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
413 412.1237 3.47 3 70.64 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 14.51 3.46 -.03 3 28 0.3

Structural Alerts

There are 11 structural alerts for CHEMBL101227. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:AVBJDAGBNFAPAJ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL101227



BindingDB 50132210
Nikkaji J2.010.984J
PubChem 44332378
ZINC ZINC000013538384

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