ID: ALA371012

Max Phase: Preclinical

Molecular Formula: C20H15NO

Molecular Weight: 285.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1

Standard InChI:  InChI=1S/C20H15NO/c22-16-12-10-14(11-13-16)19-17-8-4-5-9-18(17)21-20(19)15-6-2-1-3-7-15/h1-13,21-22H

Standard InChI Key:  OITCYCYIUVYFKQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 285.35

Molecular Weight (Monoisotopic): 285.1154

AlogP: 5.21

#Rotatable Bonds: 2

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.70

CX Basic pKa:

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.52

Np Likeness Score: 0.15

References

1. Chesworth R, Wessel MD, Heyden L, Mangano FM, Zawistoski M, Gegnas L, Galluzzo D, Lefker B, Cameron KO, Tickner J, Lu B, Castleberry TA, Petersen DN, Brault A, Perry P, Ng O, Owen TA, Pan L, Ke HZ, Brown TA, Thompson DD, DaSilva-Jardine P..  (2005)  Estrogen receptor beta selective ligands: discovery and SAR of novel heterocyclic ligands.,  15  (24): [PMID:16219463] [10.1016/j.bmcl.2005.08.010]

Source

Source(1):

• Scientific Literature