trans-2-(3-(4-tert-butylphenyl)-2-methylpropyl)-6-hydroxy-5,8a-dimethyldecahydroisoquinolinium

ID: ALA2253390

Chembl Id: CHEMBL2253390

PubChem CID: 76315516

Max Phase: Preclinical

Molecular Formula: C25H41NO

Molecular Weight: 371.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(Cc1ccc(C(C)(C)C)cc1)CN1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1

Standard InChI:  InChI=1S/C25H41NO/c1-18(15-20-7-9-21(10-8-20)24(3,4)5)16-26-14-12-22-19(2)23(27)11-13-25(22,6)17-26/h7-10,18-19,22-23,27H,11-17H2,1-6H3/t18?,19-,22-,23-,25+/m0/s1

Standard InChI Key:  WGLCKRKVHNBWOJ-YOSHQONOSA-N

Alternative Forms

1. Parent:

   

   ALA2253390

   (4aS,5S,6S,8aS)-2-[3-(4-tert-butylphenyl)-2-methylpropyl]-5,8a-dimethyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-ol

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

Calculated Properties

Molecular Weight: 371.61

Molecular Weight (Monoisotopic): 371.3188

AlogP: 5.28

#Rotatable Bonds: 4

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.37

CX LogP: 5.84

CX LogD: 2.98

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.78

Np Likeness Score: 0.66

References

1. Taton M, Benveniste P, Rahier A..  (1989)  Microsomal delta 8,14-sterol delta 14-reductase in higher plants. Characterization and inhibition by analogues of a presumptive carbocationic intermediate of the reduction reaction.,  185  (3): [PMID:2591378] [10.1111/j.1432-1033.1989.tb15156.x]

Source

Source(1):

• Scientific Literature