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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1290003
CHEMBL1290003
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H24N4O

Additional synonyms for CHEMBL1290003 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1[C@@H]2CCC[C@H]1C[C@H](C2)NC(=O)c3nn(C)c4ccccc34
Standard InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23 ...
Download InChI
Standard InChI Key MFWNKCLOYSRHCJ-BTTYYORXSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1290003

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
312.4 312.195 2.32 2 50.16 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.34 10.5 2.91 .02 2 23 0.93

Structural Alerts

There are no structural alerts for CHEMBL1290003

Compound Cross References

ChemSpider ChemSpider:MFWNKCLOYSRHCJ-BTTYYORXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1290003



ACToR 109889-09-0
BindingDB 50443668
ChEBI 5537
ChemicalBook CB2728852
DrugBank DB00889
DrugCentral 1329
eMolecules 32452667
EPA CompTox Dashboard DTXSID0023111
FDA SRS WZG3J2MCOL
IBM Patent System 237036ACA96D33A1E0C562759553FECD
Nikkaji J258.427A
PDBe CWB
PubChem: Thomson Pharma 14752282
SureChEMBL SCHEMBL4890
ZINC ZINC000100018854

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