ID: ALA3143770

Max Phase: Preclinical

Molecular Formula: C27H35N2O8PSi

Molecular Weight: 574.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COP(=O)(Oc1ccccc1)Oc1ccccc1

Standard InChI:  InChI=1S/C27H35N2O8PSi/c1-27(2,3)39(4,5)37-22-18-25(29-17-16-24(30)28-26(29)31)34-23(22)19-33-38(32,35-20-12-8-6-9-13-20)36-21-14-10-7-11-15-21/h6-17,22-23,25H,18-19H2,1-5H3,(H,28,30,31)/t22-,23+,25+/m0/s1

Standard InChI Key:  JNQKIRIFEQQRFM-JBRSBNLGSA-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: 574.64

Molecular Weight (Monoisotopic): 574.1900

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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