ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL136689
CHEMBL136689
Compound Name
ChEMBL Synonyms SCH-442416
Max Phase 0
Trade Names
Molecular Formula C20H19N7O2

Additional synonyms for CHEMBL136689 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CCCn2ncc3c2nc(N)n4nc(nc34)c5occc5)cc1
Standard InChI InChI=1S/C20H19N7O2/c1-28-14-8-6-13(7-9-14)4-2-10-26-18-15(1 ...
Download InChI
Standard InChI Key AEULVFLPCJOBCE-UHFFFAOYSA-N

Structural Alerts

There are 1 structural alerts for CHEMBL136689. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL136689

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
389.4 389.16 3.18 6 109.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.77 3.96 3.96 5 29 0.48

Compound Cross References

ChemSpider ChemSpider:AEULVFLPCJOBCE-UHFFFAOYSA-N
PubChem SID: 29215552
Wikipedia SCH-442,416

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL136689



BindingDB 50094037
ChEBI 92814
eMolecules 17400050
EPA CompTox Dashboard DTXSID70443263
FDA SRS ZMC4G1W59S
Guide to Pharmacology 3283
IBM Patent System 9E6E0E783C34B373F413C598A026E5A2
LINCS LSM-3027
MolPort MolPort-023-276-442
Nikkaji J2.272.308A
PubChem 10668061
PubChem: Thomson Pharma 15700772
SureChEMBL SCHEMBL981184
ZINC ZINC00602847

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