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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1312405
CHEMBL1312405
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H16N4O3

Additional synonyms for CHEMBL1312405 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCC(=O)N1CCN(CC1)c2ncccn2
Standard InChI InChI=1S/C12H16N4O3/c17-10(2-3-11(18)19)15-6-8-16(9-7-15)12- ...
Download InChI
Standard InChI Key GOLFKHJNLTVYSL-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1312405

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
264.3 264.1222 -0.01 4 86.63 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.98 4.87 -.49 -3.08 1 19 0.82

Structural Alerts

There are no structural alerts for CHEMBL1312405

Compound Cross References

ChemSpider ChemSpider:GOLFKHJNLTVYSL-UHFFFAOYSA-N
PubChem SID: 26726868

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1312405



eMolecules 838175
IBM Patent System 04DB50A3DE0D738EC655ECBB34C8969E
Mcule MCULE-9963552158
MolPort MolPort-000-262-653
PubChem 2815239
SureChEMBL SCHEMBL7365515
ZINC ZINC000000157234

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