ID: ALA1765965

Max Phase: Preclinical

Molecular Formula: C30H36O2

Molecular Weight: 428.62

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H36O2/c1-4-5-6-9-18-26-19-27-20-28(32-23(3)31)21-30(27,22(2)24-14-10-7-11-15-24)29(26)25-16-12-8-13-17-25/h7-8,10-17,27-28H,2,4-6,9,18-21H2,1,3H3/t27-,28-,30-/m0/s1

Standard InChI Key:  QULCFEHAJUKZHR-XEVVZDEMSA-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: 428.62

Molecular Weight (Monoisotopic): 428.2715

AlogP: 7.86

#Rotatable Bonds: 9

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.41

CX LogD: 7.41

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: 0.92

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