ID: ALA36224

Max Phase: Preclinical

Molecular Formula: C15H9Cl2NO2

Molecular Weight: 306.15

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C1c2ccccc2C(=O)N1Cc1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C15H9Cl2NO2/c16-12-6-3-7-13(17)11(12)8-18-14(19)9-4-1-2-5-10(9)15(18)20/h1-7H,8H2

Standard InChI Key:  JNFDOPJOQUZGCL-UHFFFAOYSA-N

Associated Targets(Human)

Androgen Receptor 11781 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HL-60 67320 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

SC-3 21 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: 306.15Molecular Weight (Monoisotopic): 305.0010AlogP: 3.79#Rotatable Bonds: 2
Polar Surface Area: 37.38Molecular Species: HBA: 2HBD: 0
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 3.85CX LogD: 3.85
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.79Np Likeness Score: -1.08

References

1. Miyachi H, Azuma A, Kitamoto T, Hayashi K, Kato S, Koga M, Sato B, Hashimoto Y.  (1997)  Potent novel nonsteroidal androgen antagonists with a phthalimide skeleton,  (11): [10.1016/S0960-894X(97)00249-7]

Source