ID: ALA1765952

Max Phase: Preclinical

Molecular Formula: C22H22

Molecular Weight: 286.42

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H22/c1-17(18-9-4-2-5-10-18)22-16-8-13-20(22)14-15-21(22)19-11-6-3-7-12-19/h2-7,9-12,15,20H,1,8,13-14,16H2/t20-,22+/m1/s1

Standard InChI Key:  FRBVMKMMCCWGRZ-IRLDBZIGSA-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: 286.42

Molecular Weight (Monoisotopic): 286.1722

AlogP: 5.97

#Rotatable Bonds: 3

Polar Surface Area: 0.00

Molecular Species:

HBA: 0

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 0

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.89

CX LogD: 5.89

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: 0.99

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