ID: ALA513890

Max Phase: Preclinical

Molecular Formula: C25H30N2O5Si

Molecular Weight: 466.61

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H30N2O5Si/c1-25(2,3)33(18-10-6-4-7-11-18,19-12-8-5-9-13-19)31-17-21-20(28)16-23(32-21)27-15-14-22(29)26-24(27)30/h4-15,20-21,23,28H,16-17H2,1-3H3,(H,26,29,30)/t20-,21+,23+/m0/s1

Standard InChI Key:  ITTZDQXTFVFANF-QZNHQXDQSA-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: 466.61

Molecular Weight (Monoisotopic): 466.1924

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]

2. McCarthy O, Musso-Buendia A, Kaiser M, Brun R, Ruiz-Perez LM, Johansson NG, Pacanowska DG, Gilbert IH..  (2009)  Design, synthesis and evaluation of novel uracil acetamide derivatives as potential inhibitors of Plasmodium falciparum dUTP nucleotidohydrolase.,  44  (2): [PMID:18619713] [10.1016/j.ejmech.2008.05.018]

Source

Source(1):

• Scientific Literature