ID: ALA1830229

Max Phase: Preclinical

Molecular Formula: C25H33NO5SSi

Molecular Weight: 487.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)[C@@H]2CSC(c3ccc(O[Si](C)(C)C(C)(C)C)cc3)=N2)cc(OC)c1OC

Standard InChI:  InChI=1S/C25H33NO5SSi/c1-25(2,3)33(7,8)31-18-11-9-16(10-12-18)24-26-19(15-32-24)22(27)17-13-20(28-4)23(30-6)21(14-17)29-5/h9-14,19H,15H2,1-8H3/t19-/m0/s1

Standard InChI Key:  UBXLQERIIYTTCL-IBGZPJMESA-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: 487.69

Molecular Weight (Monoisotopic): 487.1849

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. Lu Y, Li CM, Wang Z, Chen J, Mohler ML, Li W, Dalton JT, Miller DD..  (2011)  Design, synthesis, and SAR studies of 4-substituted methoxylbenzoyl-aryl-thiazoles analogues as potent and orally bioavailable anticancer agents.,  54  (13): [PMID:21557538] [10.1021/jm2003427]

Source

Source(1):

• Scientific Literature