ID: ALA450378

Max Phase: Preclinical

Molecular Formula: C18H32O3

Molecular Weight: 296.45

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCCCCC/C=C/C(=O)CCCCCCC(=O)OCC

Standard InChI:  InChI=1S/C18H32O3/c1-3-5-6-7-8-11-14-17(19)15-12-9-10-13-16-18(20)21-4-2/h11,14H,3-10,12-13,15-16H2,1-2H3/b14-11+

Standard InChI Key:  FAWKVPJWFKTGOB-SDNWHVSQSA-N

Associated Targets(non-human)

Aldehyde dehydrogenase 1, mitochondrial 6 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 296.45Molecular Weight (Monoisotopic): 296.2351AlogP: 4.99#Rotatable Bonds: 14
Polar Surface Area: 43.37Molecular Species: NEUTRALHBA: 3HBD: 0
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 5.58CX LogD: 5.58
Aromatic Rings: 0Heavy Atoms: 21QED Weighted: 0.26Np Likeness Score: 1.05

References

1. Kawagishi H, Miyazawa T, Kume H, Arimoto Y, Inakuma T..  (2002)  Aldehyde dehydrogenase inhibitors from the mushroom Clitocybe clavipes.,  65  (11): [PMID:12444711] [10.1021/np020200j]

Source