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7-(2-Hydroxy-ethyl)-3a-methyl-dodecahydro-cyclopenta[a]naphthalene-3-carbonitrile

ID: ALA339434

Chembl Id: CHEMBL339434

PubChem CID: 10038312

Max Phase: Preclinical

Molecular Formula: C17H27NO

Molecular Weight: 261.41

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@]12CCC3C[C@H](CCO)CCC3C1CC[C@@H]2C#N

Standard InChI: InChI=1S/C17H27NO/c1-17-8-6-13-10-12(7-9-19)2-4-15(13)16(17)5-3-14(17)11-18/h12-16,19H,2-10H2,1H3/t12-,13?,14+,15?,16?,17+/m0/s1

Standard InChI Key: TYPZAXRTOQNDAJ-CXNWUEELSA-N

Parent:

ALA339434
(3S,3aS,7R)-7-(2-hydroxyethyl)-3a-methyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene-3-carbonitrile

Rattus norvegicus (775804 Activities)

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

Gabrg1 GABA receptor gamma-1 subunit (26 Activities)

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

Gabrp GABA-A receptor; anion channel (5731 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: 261.41	Molecular Weight (Monoisotopic): 261.2093	AlogP: 3.75	#Rotatable Bonds: 2
Polar Surface Area: 44.02	Molecular Species: NEUTRAL	HBA: 2	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.10	CX LogD: 3.10
Aromatic Rings: ┄	Heavy Atoms: 19	QED Weighted: 0.82	Np Likeness Score: 2.13

1. Hu Y, Zorumski CF, Covey DF.. (1993) Neurosteroid analogues: structure-activity studies of benz[e]indene modulators of GABAA receptor function. 1. The effect of 6-methyl substitution on the electrophysiological activity of 7-substituted benz[e]indene-3-carbonitriles., 36 (24): [PMID:8254624] [10.1021/jm00076a025]
2. Han M, Hu Y, Zorumski CF, Covey DF.. (1995) Neurosteroid analogues. 3. The synthesis and electrophysiological evaluation of benz[e]indene congeners of neuroactive steroids having the 5 beta-configuration., 38 (22): [PMID:7473583] [10.1021/jm00022a021]
3. Covey DF, Hu Y, Bouley MG, Holland KD, Rodgers-Neame NT, Isenberg KE, Zorumski CF.. (1993) Modulation of GABAA receptor function by benz[e]indenes and phenanthrenes., 36 (5): [PMID:8388475] [10.1021/jm00057a012]

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