ID: ALA385560

Max Phase: Preclinical

Molecular Formula: C12H12N2O3

Molecular Weight: 232.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc2ncc(C(=O)O)c(O)c2c1

Standard InChI:  InChI=1S/C12H12N2O3/c1-14(2)7-3-4-10-8(5-7)11(15)9(6-13-10)12(16)17/h3-6H,1-2H3,(H,13,15)(H,16,17)

Standard InChI Key:  NAQFNLAJASANEF-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: 232.24

Molecular Weight (Monoisotopic): 232.0848

AlogP: 1.70

#Rotatable Bonds: 2

Polar Surface Area: 73.66

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.26

CX Basic pKa: 4.30

CX LogP: 1.23

CX LogD: -1.13

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.82

Np Likeness Score: -0.89

References

1. Golub AG, Yakovenko OY, Bdzhola VG, Sapelkin VM, Zien P, Yarmoluk SM..  (2006)  Evaluation of 3-carboxy-4(1H)-quinolones as inhibitors of human protein kinase CK2.,  49  (22): [PMID:17064064] [10.1021/jm050048t]

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