ID: ALA3143773

Max Phase: Preclinical

Molecular Formula: C16H28N4O8SSi

Molecular Weight: 464.57

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]1COC(=O)NS(N)(=O)=O

Standard InChI:  InChI=1S/C16H28N4O8SSi/c1-16(2,3)30(4,5)28-10-8-13(20-7-6-12(21)18-14(20)22)27-11(10)9-26-15(23)19-29(17,24)25/h6-7,10-11,13H,8-9H2,1-5H3,(H,19,23)(H2,17,24,25)(H,18,21,22)/t10-,11+,13+/m0/s1

Standard InChI Key:  HLVOEVPZSAIYKY-DMDPSCGWSA-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: 464.57

Molecular Weight (Monoisotopic): 464.1397

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