ID: ALA5190869

Max Phase: Preclinical

Molecular Formula: C15H16N2O5S

Molecular Weight: 336.37

Representations

Canonical SMILES:  O=C(O)c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc2c1=O

Standard InChI:  InChI=1S/C15H16N2O5S/c18-14-11-8-10(23(21,22)17-6-2-1-3-7-17)4-5-13(11)16-9-12(14)15(19)20/h4-5,8-9H,1-3,6-7H2,(H,16,18)(H,19,20)

Standard InChI Key:  LOQMVWHXOYKAQM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 336.37

Molecular Weight (Monoisotopic): 336.0780

AlogP: 1.40

#Rotatable Bonds: 3

Polar Surface Area: 107.54

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.12

CX Basic pKa:

CX LogP: 1.44

CX LogD: -0.82

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -1.31

References

1. 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