ID: ALA424330

Max Phase: Preclinical

Molecular Formula: C13H16N2O3

Molecular Weight: 248.28

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCC1(c2ccc(O)c(N)c2)CCC(=O)NC1=O

Standard InChI:  InChI=1S/C13H16N2O3/c1-2-13(6-5-11(17)15-12(13)18)8-3-4-10(16)9(14)7-8/h3-4,7,16H,2,5-6,14H2,1H3,(H,15,17,18)

Standard InChI Key:  YPIWSYLGWUPPFN-UHFFFAOYSA-N

Associated Targets(Human)

Cytochrome P450 19A1 6099 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cytochrome P450 11A1 161 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: 248.28Molecular Weight (Monoisotopic): 248.1161AlogP: 1.06#Rotatable Bonds: 2
Polar Surface Area: 92.42Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.28CX Basic pKa: 4.25CX LogP: 1.00CX LogD: 1.00
Aromatic Rings: 1Heavy Atoms: 18QED Weighted: 0.41Np Likeness Score: 0.39

References

1. Foster AB, Jarman M, Leung CS, Rowlands MG, Taylor GN..  (1983)  Analogues of aminoglutethimide: selective inhibition of cholesterol side-chain cleavage.,  26  (1): [PMID:6827528] [10.1021/jm00355a011]

Source