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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL391559
CHEMBL391559
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H18N4O2

Additional synonyms for CHEMBL391559 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)[C@@H]1CN[C@@H](C1)C(=O)N2CCC[C@H]2C#N
Standard InChI InChI=1S/C12H18N4O2/c1-14-11(17)8-5-10(15-7-8)12(18)16-4-2-3 ...
Download InChI
Standard InChI Key PLCDITAKLXTZNC-GUBZILKMSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL391559

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
250.3 250.143 -0.77 2 85.23 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.04 .23 -.49 0 18 0.67

Structural Alerts

There are 1 structural alerts for CHEMBL391559. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PLCDITAKLXTZNC-GUBZILKMSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL391559



BindingDB 50205219
Brenda 36793
PubChem 44429613
ZINC ZINC000028816241

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