ID: ALA4750453

Max Phase: Preclinical

Molecular Formula: C15H10FNO2

Molecular Weight: 255.25

Molecule Type: Unknown

Representations

Canonical SMILES:  O=c1c(O)c(-c2ccccc2)[nH]c2ccc(F)cc12

Standard InChI:  InChI=1S/C15H10FNO2/c16-10-6-7-12-11(8-10)14(18)15(19)13(17-12)9-4-2-1-3-5-9/h1-8,19H,(H,17,18)

Standard InChI Key:  NNBGYDUHUWYYRA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 255.25

Molecular Weight (Monoisotopic): 255.0696

AlogP: 3.04

#Rotatable Bonds: 1

Polar Surface Area: 53.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.37

CX Basic pKa:

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -0.43

References

1. Řehulka J,Vychodilová K,Krejčí P,Gurská S,Hradil P,Hajdúch M,Džubák P,Hlaváč J.  (2020)  Fluorinated derivatives of 2-phenyl-3-hydroxy-4(1H)-quinolinone as tubulin polymerization inhibitors.,  192  [PMID:32120327] [10.1016/j.ejmech.2020.112176]

2. Zhang H, Daněk O, Makarov D, Rádl S, Kim D, Ledvinka J, Vychodilová K, Hlaváč J, Lefèbre J, Denis M, Rademacher C, Ménová P..  (2022)  Drug-like Inhibitors of DC-SIGN Based on a Quinolone Scaffold.,  13  (6.0): [PMID:35707152] [10.1021/acsmedchemlett.2c00067]

Source

Source(1):

• Scientific Literature