ID: ALA194479

Max Phase: Preclinical

Molecular Formula: C10H12N4O7S

Molecular Weight: 332.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)NC(=O)OCC1C=CC(n2ccc(=O)[nH]c2=O)O1

Standard InChI:  InChI=1S/C10H12N4O7S/c11-22(18,19)13-10(17)20-5-6-1-2-8(21-6)14-4-3-7(15)12-9(14)16/h1-4,6,8H,5H2,(H,13,17)(H2,11,18,19)(H,12,15,16)

Standard InChI Key:  FKWNQAVRCQNIBQ-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: 332.29

Molecular Weight (Monoisotopic): 332.0427

AlogP: -2.08

#Rotatable Bonds: 4

Polar Surface Area: 162.58

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.90

CX Basic pKa: 0.39

CX LogP: -1.49

CX LogD: -2.44

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.53

Np Likeness Score: 0.33

References

1. Nguyen C, Kasinathan G, Leal-Cortijo I, Musso-Buendia A, Kaiser M, Brun R, Ruiz-Pérez LM, Johansson NG, González-Pacanowska D, Gilbert IH..  (2005)  Deoxyuridine triphosphate nucleotidohydrolase as a potential antiparasitic drug target.,  48  (19): [PMID:16161998] [10.1021/jm050111e]

Source

Source(1):

• Scientific Literature