ID: ALA3954708

Max Phase: Preclinical

Molecular Formula: C19H14FNO3

Molecular Weight: 323.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2cccc(C(=O)c3ccc(F)c(O)c3)n2)cc1O

Standard InChI:  InChI=1S/C19H14FNO3/c1-11-5-6-12(9-17(11)22)15-3-2-4-16(21-15)19(24)13-7-8-14(20)18(23)10-13/h2-10,22-23H,1H3

Standard InChI Key:  PEFVEBVLOKRRRG-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: 323.32

Molecular Weight (Monoisotopic): 323.0958

AlogP: 3.84

#Rotatable Bonds: 3

Polar Surface Area: 70.42

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.75

CX Basic pKa: 1.81

CX LogP: 4.68

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.72

Np Likeness Score: -0.51

References

1. Braun F, Bertoletti N, Möller G, Adamski J, Steinmetzer T, Salah M, Abdelsamie AS, van Koppen CJ, Heine A, Klebe G, Marchais-Oberwinkler S..  (2016)  First Structure-Activity Relationship of 17β-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.,  59  (23): [PMID:27933965] [10.1021/acs.jmedchem.6b01436]

Source

Source(1):

• Scientific Literature