ID: ALA2441098

Max Phase: Preclinical

Molecular Formula: C21H20N2O3

Molecular Weight: 348.40

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CN(C)c1ccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)cc2)cc1

Standard InChI:  InChI=1S/C21H20N2O3/c1-23(2)17-7-3-15(4-8-17)21(25)22-16-5-11-19(12-6-16)26-20-13-9-18(24)10-14-20/h3-14,24H,1-2H3,(H,22,25)

Standard InChI Key:  CNUSRHJIJAKJHL-UHFFFAOYSA-N

Associated Targets(non-human)

Androgen Receptor 399 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: 348.40Molecular Weight (Monoisotopic): 348.1474AlogP: 4.50#Rotatable Bonds: 5
Polar Surface Area: 61.80Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.70CX Basic pKa: 3.16CX LogP: 4.37CX LogD: 4.37
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.71Np Likeness Score: -0.92

References

1. Yamada A, Fujii S, Mori S, Kagechika H..  (2013)  Design and Synthesis of 4-(4-Benzoylaminophenoxy)phenol Derivatives As Androgen Receptor Antagonists.,  (10): [PMID:24900588] [10.1021/ml4001744]

Source