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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2012701
CHEMBL2012701
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H31ClN8

Additional synonyms for CHEMBL2012701 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1n[nH]c2ncnc(N3CCN(CC3)c4cc(Cl)cc(NCCN(C)C)c4C)c12
Standard InChI InChI=1S/C22H31ClN8/c1-5-17-20-21(28-27-17)25-14-26-22(20)31 ...
Download InChI
Standard InChI Key ACXREQVXILYMKB-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2012701

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
443 442.236 3.18 7 76.21 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.87 9.12 3.2 1.45 3 31 0.58

Structural Alerts

There are no structural alerts for CHEMBL2012701

Compound Cross References

ChemSpider ChemSpider:ACXREQVXILYMKB-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2012701



BindingDB 50379530
IBM Patent System FADF64B8A85316A9D3F904E703B91D6B
PubChem 57345536
PubChem: Thomson Pharma 136367018
SureChEMBL SCHEMBL1790980
ZINC ZINC000084603660

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