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5,8a-Dimethyl-decahydro-isoquinolin-6-ol

ID: ALA333562

Chembl Id: CHEMBL333562

PubChem CID: 44345562

Max Phase: Preclinical

Molecular Formula: C11H21NO

Molecular Weight: 183.29

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@@H]1[C@@H](O)CC[C@]2(C)CNCC[C@@H]12

Standard InChI: InChI=1S/C11H21NO/c1-8-9-4-6-12-7-11(9,2)5-3-10(8)13/h8-10,12-13H,3-7H2,1-2H3/t8-,9-,10-,11+/m0/s1

Standard InChI Key: BVXSUBIQNBZFNG-XWLWVQCSSA-N

Parent:

ALA333562
(4aS,5S,6S,8aS)-5,8a-dimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-isoquinolin-6-ol

HepG2 (196354 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lss Lanosterol synthase (250 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sterol-8,7-isomerase (11 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

100281352 Delta(14)-sterol reductase (13 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

100283632 Cycloeucalenol cycloisomerase (11 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 183.29	Molecular Weight (Monoisotopic): 183.1623	AlogP: 1.39	#Rotatable Bonds: 0
Polar Surface Area: 32.26	Molecular Species: BASE	HBA: 2	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 2	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 10.38	CX LogP: 1.09	CX LogD: -1.70
Aromatic Rings: 0	Heavy Atoms: 13	QED Weighted: 0.59	Np Likeness Score: 2.35

1. Wannamaker MW, Waid PP, Van Sickle WA, McCarthy JR, Wilson PK, Schatzman GL, Moore WR.. (1992) N-(1-oxododecyl)-4 alpha,10-dimethyl-8-aza-trans-decal-3 beta-ol: a potent competitive inhibitor of 2,3-oxidosqualene cyclase., 35 (19): [PMID:1404239] [10.1021/jm00097a017]
2. 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(1):