ID: ALA3143778

Max Phase: Preclinical

Molecular Formula: C11H14N2O6

Molecular Weight: 270.24

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H14N2O6/c1-6(14)18-5-8-7(15)4-10(19-8)13-3-2-9(16)12-11(13)17/h2-3,7-8,10,15H,4-5H2,1H3,(H,12,16,17)/t7-,8+,10+/m0/s1

Standard InChI Key:  WSBRDNULWYNRFT-QXFUBDJGSA-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: 270.24

Molecular Weight (Monoisotopic): 270.0852

AlogP: -1.25

#Rotatable Bonds: 3

Polar Surface Area: 110.62

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.71

CX Basic pKa:

CX LogP: -1.07

CX LogD: -1.08

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.66

Np Likeness Score: 1.21

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