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3-(4-Amino-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester

ID: ALA302855

Chembl Id: CHEMBL302855

Cas Number: 134052-62-3

PubChem CID: 14760414

Max Phase: Preclinical

Molecular Formula: C16H22N2O2

Molecular Weight: 274.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)C1C(c2ccc(N)cc2)CC2CCC1N2C

Standard InChI: InChI=1S/C16H22N2O2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9,17H2,1-2H3

Standard InChI Key: NFYQZRCMOMKICY-UHFFFAOYSA-N

Parent:

ALA302855
Methyl 3-(4-aminophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

Slc6a3 Dopamine transporter (6071 Activities)

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

SLC6A3 Dopamine transporter (17 Activities)

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

Bos taurus (956 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: 274.36	Molecular Weight (Monoisotopic): 274.1681	AlogP: 2.01	#Rotatable Bonds: 2
Polar Surface Area: 55.56	Molecular Species: BASE	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.36	CX LogP: 1.68	CX LogD: -0.27
Aromatic Rings: 1	Heavy Atoms: 20	QED Weighted: 0.66	Np Likeness Score: 0.69

1. Kline RH, Wright J, Fox KM, Eldefrawi ME.. (1990) Synthesis of 3-arylecgonine analogues as inhibitors of cocaine binding and dopamine uptake., 33 (7): [PMID:2362282] [10.1021/jm00169a036]
2. Good AC, Peterson SJ, Richards WG.. (1993) QSAR's from similarity matrices. Technique validation and application in the comparison of different similarity evaluation methods., 36 (20): [PMID:8411009] [10.1021/jm00072a012]
3. Lieske SF, Yang B, Eldefrawi ME, MacKerell AD, Wright J.. (1998) (-)-3 beta-Substituted ecgonine methyl esters as inhibitors for cocaine binding and dopamine uptake., 41 (6): [PMID:9526561] [10.1021/jm970025h]

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