ID: ALA3143777

Max Phase: Preclinical

Molecular Formula: C15H23N2O9P

Molecular Weight: 406.33

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H23N2O9P/c1-3-24-27(22,25-4-2)9-14(20)23-8-11-10(18)7-13(26-11)17-6-5-12(19)16-15(17)21/h5-6,10-11,13,18H,3-4,7-9H2,1-2H3,(H,16,19,21)/t10-,11+,13+/m0/s1

Standard InChI Key:  FLMBWJXQGNLYGB-DMDPSCGWSA-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: 406.33

Molecular Weight (Monoisotopic): 406.1141

AlogP: -0.01

#Rotatable Bonds: 9

Polar Surface Area: 146.15

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.71

CX Basic pKa:

CX LogP: -0.68

CX LogD: -0.68

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: 0.62

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