ID: ALA3143784

Max Phase: Preclinical

Molecular Formula: C9H13N3O7S

Molecular Weight: 307.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O

Standard InChI:  InChI=1S/C9H13N3O7S/c10-20(16,17)18-4-6-5(13)3-8(19-6)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H2,10,16,17)(H,11,14,15)/t5-,6+,8+/m0/s1

Standard InChI Key:  OVNSMQPCAXGZLO-SHYZEUOFSA-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: 307.28

Molecular Weight (Monoisotopic): 307.0474

AlogP: -2.59

#Rotatable Bonds: 4

Polar Surface Area: 153.71

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.70

CX Basic pKa:

CX LogP: -2.03

CX LogD: -2.04

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.55

Np Likeness Score: 0.60

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