ID: ALA1917897

Max Phase: Preclinical

Molecular Formula: C17H11F3O2

Molecular Weight: 304.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(-c2ccc3c(O)cccc3c2)cc1C(F)(F)F

Standard InChI:  InChI=1S/C17H11F3O2/c18-17(19,20)14-9-11(5-7-16(14)22)10-4-6-13-12(8-10)2-1-3-15(13)21/h1-9,21-22H

Standard InChI Key:  RBRJVQYANZHRMU-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: 304.27

Molecular Weight (Monoisotopic): 304.0711

AlogP: 4.94

#Rotatable Bonds: 1

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.22

CX Basic pKa:

CX LogP: 4.88

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: 0.09

References

1. Wetzel M, Marchais-Oberwinkler S, Perspicace E, Möller G, Adamski J, Hartmann RW..  (2011)  Introduction of an electron withdrawing group on the hydroxyphenylnaphthol scaffold improves the potency of 17β-hydroxysteroid dehydrogenase type 2 (17β-HSD2) inhibitors.,  54  (21): [PMID:21972996] [10.1021/jm2008453]

Source

Source(1):

• Scientific Literature