2-(4-Fluoro-3-hydroxybenzoyl)quinoline-7-carbonitrile

ID: ALA4168004

Chembl Id: CHEMBL4168004

PubChem CID: 134158360

Max Phase: Preclinical

Molecular Formula: C17H9FN2O2

Molecular Weight: 292.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2ccc(C(=O)c3ccc(F)c(O)c3)nc2c1

Standard InChI:  InChI=1S/C17H9FN2O2/c18-13-5-3-12(8-16(13)21)17(22)14-6-4-11-2-1-10(9-19)7-15(11)20-14/h1-8,21H

Standard InChI Key:  LDOZUOMHDNDABQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4168004

   ---

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

Calculated Properties

Molecular Weight: 292.27

Molecular Weight (Monoisotopic): 292.0648

AlogP: 3.18

#Rotatable Bonds: 2

Polar Surface Area: 73.98

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.59

CX Basic pKa: ┄

CX LogP: 3.67

CX LogD: 3.46

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -1.05

References

1. Braun F, Bertoletti N, Möller G, Adamski J, Frotscher M, Guragossian N, Madeira Gírio PA, Le Borgne M, Ettouati L, Falson P, Müller S, Vollmer G, Heine A, Klebe G, Marchais-Oberwinkler S..  (2018)  Structure-based design and profiling of novel 17β-HSD14 inhibitors.,  155  [PMID:29859505] [10.1016/j.ejmech.2018.05.029]

Source

Source(1):

• Scientific Literature