ID: ALA3143780

Max Phase: Preclinical

Molecular Formula: C16H16N2O6

Molecular Weight: 332.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1O)c1ccccc1

Standard InChI:  InChI=1S/C16H16N2O6/c19-11-8-14(18-7-6-13(20)17-16(18)22)24-12(11)9-23-15(21)10-4-2-1-3-5-10/h1-7,11-12,14,19H,8-9H2,(H,17,20,22)/t11-,12+,14+/m0/s1

Standard InChI Key:  YZQWECMAHIKEMU-OUCADQQQSA-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: 332.31

Molecular Weight (Monoisotopic): 332.1008

AlogP: 0.04

#Rotatable Bonds: 4

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: 0.98

CX LogD: 0.98

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: 0.61

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