ID: ALA3143775

Max Phase: Preclinical

Molecular Formula: C21H21N2O8P

Molecular Weight: 460.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(Oc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]1

Standard InChI:  InChI=1S/C21H21N2O8P/c24-17-13-20(23-12-11-19(25)22-21(23)26)29-18(17)14-28-32(27,30-15-7-3-1-4-8-15)31-16-9-5-2-6-10-16/h1-12,17-18,20,24H,13-14H2,(H,22,25,26)/t17-,18+,20+/m0/s1

Standard InChI Key:  IHWNCZRHSNSIGL-NLWGTHIKSA-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: 460.38

Molecular Weight (Monoisotopic): 460.1036

AlogP: 2.47

#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: 2.43

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: 0.56

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