ID: ALA3143776

Max Phase: Preclinical

Molecular Formula: C13H21N2O8P

Molecular Weight: 364.29

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H21N2O8P/c1-3-20-24(19,21-4-2)22-8-10-9(16)7-12(23-10)15-6-5-11(17)14-13(15)18/h5-6,9-10,12,16H,3-4,7-8H2,1-2H3,(H,14,17,18)/t9-,10+,12+/m0/s1

Standard InChI Key:  IHNMQYODZISEAH-HOSYDEDBSA-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: 364.29

Molecular Weight (Monoisotopic): 364.1036

AlogP: 0.38

#Rotatable Bonds: 8

Polar Surface Area: 129.08

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.71

CX Basic pKa:

CX LogP: -0.17

CX LogD: -0.17

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: 0.74

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