ID: ALA1807018

Max Phase: Preclinical

Molecular Formula: C25H28N2O4Si

Molecular Weight: 448.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)[Si](OC[C@@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O1)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C25H28N2O4Si/c1-25(2,3)32(20-10-6-4-7-11-20,21-12-8-5-9-13-21)30-18-19-14-15-23(31-19)27-17-16-22(28)26-24(27)29/h4-17,19,23H,18H2,1-3H3,(H,26,28,29)/t19-,23+/m0/s1

Standard InChI Key:  IHZUQZWWKIYBME-WMZHIEFXSA-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: 448.60

Molecular Weight (Monoisotopic): 448.1818

AlogP:

#Rotatable Bonds:

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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. Recio E, Musso-Buendía A, Vidal AE, Ruda GF, Kasinathan G, Nguyen C, Ruiz-Pérez LM, Gilbert IH, González-Pacanowska D..  (2011)  Site-directed mutagenesis provides insights into the selective binding of trityl derivatives to Plasmodium falciparum dUTPase.,  46  (8): [PMID:21600680] [10.1016/j.ejmech.2011.04.052]

Source

Source(1):

• Scientific Literature