ID: ALA3143783

Max Phase: Preclinical

Molecular Formula: C16H18N2O7S

Molecular Weight: 382.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2O)cc1

Standard InChI:  InChI=1S/C16H18N2O7S/c1-10-2-4-11(5-3-10)26(22,23)24-9-13-12(19)8-15(25-13)18-7-6-14(20)17-16(18)21/h2-7,12-13,15,19H,8-9H2,1H3,(H,17,20,21)/t12-,13+,15+/m0/s1

Standard InChI Key:  CNGFNNCQXVJZDZ-GZBFAFLISA-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: 382.39

Molecular Weight (Monoisotopic): 382.0835

AlogP: -0.10

#Rotatable Bonds: 5

Polar Surface Area: 127.69

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.71

CX Basic pKa:

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: 0.19

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