(1S,3aS,6aS)-5-hexyl-4-phenyl-3a-(1-phenylvinyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol

ID: ALA5271417

Chembl Id: CHEMBL5271417

Max Phase: Preclinical

Molecular Formula: C28H34O

Molecular Weight: 386.58

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m1/s1

Standard InChI Key:  ZFXMYHPLTQTTFW-FULLSBAXSA-N

Alternative Forms

1. Parent:

   

   ALA5271417

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 386.58

Molecular Weight (Monoisotopic): 386.2610

AlogP: 7.29

#Rotatable Bonds: 8

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.05

CX LogD: 7.05

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: 1.01

References

1. Lang A, Isigkeit L, Schubert-Zsilavecz M, Merk D..  (2021)  The Medicinal Chemistry and Therapeutic Potential of LRH-1 Modulators.,  64  (23.0): [PMID:34839661] [10.1021/acs.jmedchem.1c01663]

Source

Source(1):

• Scientific Literature