2-Amino-N-[2-(4-fluoro-3-hydroxybenzoyl)quinolin-7-yl]acetamide

ID: ALA4174579

Chembl Id: CHEMBL4174579

PubChem CID: 145951052

Max Phase: Preclinical

Molecular Formula: C18H13FN2O4

Molecular Weight: 340.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CNc1ccc2ccc(C(=O)c3ccc(F)c(O)c3)nc2c1

Standard InChI:  InChI=1S/C18H13FN2O4/c19-13-5-2-11(7-16(13)22)18(25)14-6-3-10-1-4-12(8-15(10)21-14)20-9-17(23)24/h1-8,20,22H,9H2,(H,23,24)

Standard InChI Key:  CKWBDRFUVUCPTN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4174579

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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: 340.31

Molecular Weight (Monoisotopic): 340.0859

AlogP: 2.81

#Rotatable Bonds: 5

Polar Surface Area: 99.52

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.62

CX Basic pKa: 2.91

CX LogP: 1.78

CX LogD: -0.67

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -0.88

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