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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL446633
CHEMBL446633
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H16N6

Additional synonyms for CHEMBL446633 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N#Cc1cnc2cnc(NCc3cccnc3)cc2c1NC4CC4
Standard InChI InChI=1S/C18H16N6/c19-7-13-10-21-16-11-23-17(22-9-12-2-1-5-2 ...
Download InChI
Standard InChI Key OTWLNXLUULJDHT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL446633

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
316.4 316.1436 3.08 5 86.52 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.8 1.14 1.13 3 24 0.75

Structural Alerts

There are no structural alerts for CHEMBL446633

Compound Cross References

ChemSpider ChemSpider:OTWLNXLUULJDHT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL446633



BindingDB 50218847
PubChem 44435408
ZINC ZINC000028827282

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