ID: ALA121594

Max Phase: Preclinical

Molecular Formula: C20H34O6Si

Molecular Weight: 398.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)/C=C/[C@H]1OCC/C(=C\C(=O)OCC)[C@@H]1O[Si](C)(C)C(C)(C)C

Standard InChI:  InChI=1S/C20H34O6Si/c1-8-23-17(21)11-10-16-19(26-27(6,7)20(3,4)5)15(12-13-25-16)14-18(22)24-9-2/h10-11,14,16,19H,8-9,12-13H2,1-7H3/b11-10+,15-14+/t16-,19+/m1/s1

Standard InChI Key:  KMIDZCCXFVBCOX-JRXXWWDQSA-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: 398.57

Molecular Weight (Monoisotopic): 398.2125

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. Bessodes M, Shamsazar J, Antonakis K, Lafarge-Frayssinet C, Frayssinet C.  (1991)  Studies on the macrocyclic part of the trichothecene satratoxin: partial synthesis and structure-activity relationship,  1  (7): [10.1016/S0960-894X(01)80473-X]

Source

Source(1):

• Scientific Literature