ID: ALA1765955

Max Phase: Preclinical

Molecular Formula: C30H32Si

Molecular Weight: 420.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC([Si](C)(C)c1ccccc1)=C2c1ccccc1

Standard InChI:  InChI=1S/C30H32Si/c1-23(24-14-7-4-8-15-24)30-21-13-18-26(30)22-28(29(30)25-16-9-5-10-17-25)31(2,3)27-19-11-6-12-20-27/h4-12,14-17,19-20,26H,1,13,18,21-22H2,2-3H3/t26-,30+/m1/s1

Standard InChI Key:  OAJGZGYPDVPEPP-VIZCGCQYSA-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: 420.67

Molecular Weight (Monoisotopic): 420.2273

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. Whitby RJ, Stec J, Blind RD, Dixon S, Leesnitzer LM, Orband-Miller LA, Williams SP, Willson TM, Xu R, Zuercher WJ, Cai F, Ingraham HA..  (2011)  Small molecule agonists of the orphan nuclear receptors steroidogenic factor-1 (SF-1, NR5A1) and liver receptor homologue-1 (LRH-1, NR5A2).,  54  (7): [PMID:21391689] [10.1021/jm1014296]

Source

Source(1):

• Scientific Literature