ID: ALA3143779

Max Phase: Preclinical

Molecular Formula: C14H20N2O6

Molecular Weight: 312.32

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H20N2O6/c1-2-3-4-13(19)21-8-10-9(17)7-12(22-10)16-6-5-11(18)15-14(16)20/h5-6,9-10,12,17H,2-4,7-8H2,1H3,(H,15,18,20)/t9-,10+,12+/m0/s1

Standard InChI Key:  PXDWANVEFJBCET-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: 312.32

Molecular Weight (Monoisotopic): 312.1321

AlogP: -0.08

#Rotatable Bonds: 6

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: 0.52

CX LogD: 0.51

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: 0.86

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