ID: ALA4556412

Max Phase: Preclinical

Molecular Formula: C27H42O5Si

Molecular Weight: 474.71

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(=O)c1cc(C(C)C)c(O)c(O[Si](C)(C)C(C)(C)C)c12

Standard InChI:  InChI=1S/C27H42O5Si/c1-16(2)17-14-18-19(28)15-20-26(6,7)12-11-13-27(20,24(30)31-8)21(18)23(22(17)29)32-33(9,10)25(3,4)5/h14,16,20,29H,11-13,15H2,1-10H3/t20-,27+/m0/s1

Standard InChI Key:  STFAQGGHRQWHKB-CCLHPLFOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 474.71

Molecular Weight (Monoisotopic): 474.2802

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. Han S, Li X, Xia Y, Yu Z, Cai N, Malwal SR, Han X, Oldfield E, Zhang Y..  (2019)  Farnesyl Pyrophosphate Synthase as a Target for Drug Development: Discovery of Natural-Product-Derived Inhibitors and Their Activity in Pancreatic Cancer Cells.,  62  (23): [PMID:31725297] [10.1021/acs.jmedchem.9b01405]

Source

Source(1):

• Scientific Literature