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Dimethyl-[2-(1,7,7-trimethyl-2-phenyl-bicyclo[2.2.1]hept-2-yloxy)-ethyl]-amine

ID: ALA309357

Chembl Id: CHEMBL309357

PubChem CID: 9888224

Max Phase: Preclinical

Molecular Formula: C20H31NO

Molecular Weight: 301.47

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(C)CCOC1(c2ccccc2)CC2CCC1(C)C2(C)C

Standard InChI: InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3

Standard InChI Key: QOBGWWQAMAPULA-UHFFFAOYSA-N

Parent:

ALA309357
Dimethyl-[2-(1,7,7-trimethyl-2-phenyl-bicyclo[2.2.1]hept-2-yloxy)-ethyl]-amine

SLC6A1 Tclin GABA transporter 1 (308 Activities)

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

SLC6A11 Tchem GABA transporter 3 (176 Activities)

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

SLC6A12 Tchem Betaine transporter (274 Activities)

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

Slc6a13 GABA transporter 2 (37 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: 301.47	Molecular Weight (Monoisotopic): 301.2406	AlogP: 4.31	#Rotatable Bonds: 5
Polar Surface Area: 12.47	Molecular Species: BASE	HBA: 2	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 2	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 8.87	CX LogP: 4.30	CX LogD: 2.82
Aromatic Rings: 1	Heavy Atoms: 22	QED Weighted: 0.80	Np Likeness Score: 0.74

1. Dhar TG, Borden LA, Tyagarajan S, Smith KE, Branchek TA, Weinshank RL, Gluchowski C.. (1994) Design, synthesis and evaluation of substituted triarylnipecotic acid derivatives as GABA uptake inhibitors: identification of a ligand with moderate affinity and selectivity for the cloned human GABA transporter GAT-3., 37 (15): [PMID:8057281] [10.1021/jm00041a012]

Source(1):