ID: ALA3765104

Max Phase: Preclinical

Molecular Formula: C21H36O2Si

Molecular Weight: 348.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=CC(=O)[C@@]2(CC1)C(C(C)C)=CC[C@@H]2CO[Si](C)(C)C(C)(C)C

Standard InChI:  InChI=1S/C21H36O2Si/c1-15(2)18-10-9-17(14-23-24(7,8)20(4,5)6)21(18)12-11-16(3)13-19(21)22/h10,13,15,17H,9,11-12,14H2,1-8H3/t17-,21-/m1/s1

Standard InChI Key:  VDKJARIIAJWMMX-DYESRHJHSA-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: 348.60

Molecular Weight (Monoisotopic): 348.2485

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. Ling T, Gautam LN, Griffith E, Das S, Lang W, Shadrick WR, Shelat A, Lee R, Rivas F..  (2016)  Synthesis and evaluation of colletoic acid core derivatives.,  110  [PMID:26820555] [10.1016/j.ejmech.2016.01.027]

Source

Source(1):

• Scientific Literature