ID: ALA196381

Max Phase: Preclinical

Molecular Formula: C34H41N3O4Si

Molecular Weight: 583.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)[Si](C)(C)OC1CC(n2ccc(=O)[nH]c2=O)OC1CNC(c1ccccc1)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C34H41N3O4Si/c1-33(2,3)42(4,5)41-28-23-31(37-22-21-30(38)36-32(37)39)40-29(28)24-35-34(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-22,28-29,31,35H,23-24H2,1-5H3,(H,36,38,39)

Standard InChI Key:  QTTFTVPTSUAFOG-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: 583.81

Molecular Weight (Monoisotopic): 583.2866

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