ID: ALA198661

Max Phase: Preclinical

Molecular Formula: C21H19N2O7P

Molecular Weight: 442.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccn(C2C=CC(COP(=O)(Oc3ccccc3)Oc3ccccc3)O2)c(=O)[nH]1

Standard InChI:  InChI=1S/C21H19N2O7P/c24-19-13-14-23(21(25)22-19)20-12-11-18(28-20)15-27-31(26,29-16-7-3-1-4-8-16)30-17-9-5-2-6-10-17/h1-14,18,20H,15H2,(H,22,24,25)

Standard InChI Key:  WTBYVSFHNKXXGR-UHFFFAOYSA-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: 442.36

Molecular Weight (Monoisotopic): 442.0930

AlogP: 3.27

#Rotatable Bonds: 8

Polar Surface Area: 108.85

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.70

CX Basic pKa:

CX LogP: 3.32

CX LogD: 3.32

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: 0.44

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