ID: ALA2172239

Max Phase: Preclinical

Molecular Formula: C14H10FNO4

Molecular Weight: 275.24

Molecule Type: Small molecule

Representations

Synonyms (1): 5-(2-Fluorobenzamido)Salicylicacid
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(O)c1cc(NC(=O)c2ccccc2F)ccc1O

Standard InChI:  InChI=1S/C14H10FNO4/c15-11-4-2-1-3-9(11)13(18)16-8-5-6-12(17)10(7-8)14(19)20/h1-7,17H,(H,16,18)(H,19,20)

Standard InChI Key:  NOPKZRLWYXDHLU-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: 275.24

Molecular Weight (Monoisotopic): 275.0594

AlogP: 2.48

#Rotatable Bonds: 3

Polar Surface Area: 86.63

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.61

CX Basic pKa:

CX LogP: 3.21

CX LogD: -0.29

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.75

Np Likeness Score: -1.40

References

1. Brožič P, Turk S, Adeniji AO, Konc J, Janežič D, Penning TM, Lanišnik Rižner T, Gobec S..  (2012)  Selective inhibitors of aldo-keto reductases AKR1C1 and AKR1C3 discovered by virtual screening of a fragment library.,  55  (17): [PMID:22881866] [10.1021/jm300841n]

Source

Source(1):

• Scientific Literature