ID: ALA197746

Max Phase: Preclinical

Molecular Formula: C9H11N3O6S

Molecular Weight: 289.27

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C9H11N3O6S/c10-19(15,16)17-5-6-1-2-8(18-6)12-4-3-7(13)11-9(12)14/h1-4,6,8H,5H2,(H2,10,15,16)(H,11,13,14)

Standard InChI Key:  JNTYPENMQJEONP-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: 289.27

Molecular Weight (Monoisotopic): 289.0369

AlogP: -1.79

#Rotatable Bonds: 4

Polar Surface Area: 133.48

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.69

CX Basic pKa:

CX LogP: -1.15

CX LogD: -1.15

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.63

Np Likeness Score: 0.46

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