ID: ALA3144294

Max Phase: Preclinical

Molecular Formula: C10H14N4O8S

Molecular Weight: 350.31

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C10H14N4O8S/c11-23(19,20)13-10(18)21-4-6-5(15)3-8(22-6)14-2-1-7(16)12-9(14)17/h1-2,5-6,8,15H,3-4H2,(H,13,18)(H2,11,19,20)(H,12,16,17)/t5-,6+,8+/m0/s1

Standard InChI Key:  RZQLULXVZJYHAJ-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: 350.31

Molecular Weight (Monoisotopic): 350.0532

AlogP: -2.89

#Rotatable Bonds: 4

Polar Surface Area: 182.81

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.90

CX Basic pKa: 0.39

CX LogP: -2.38

CX LogD: -3.33

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.45

Np Likeness Score: 0.44

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