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8-Methyl-3-(4-nitro-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester ID: ALA60609
PubChem CID: 14760411
Max Phase: Preclinical
Molecular Formula: C16H20N2O4
Molecular Weight: 304.35
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)C1C(c2ccc([N+](=O)[O-])cc2)CC2CCC1N2C
Standard InChI: InChI=1S/C16H20N2O4/c1-17-12-7-8-14(17)15(16(19)22-2)13(9-12)10-3-5-11(6-4-10)18(20)21/h3-6,12-15H,7-9H2,1-2H3
Standard InChI Key: JWBRJGZNZCKAEB-UHFFFAOYSA-N
Molfile:
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
0.5042 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4333 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0000 -0.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6500 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6292 -4.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8583 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1292 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2042 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7583 -1.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6292 -3.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0958 -5.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3375 -5.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3875 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4250 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0833 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 -2.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0708 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8917 -0.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7667 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 1 1 0
5 10 1 0
6 7 1 0
7 4 1 0
8 1 1 0
9 2 1 0
10 17 2 0
11 4 1 0
12 5 1 0
13 5 2 0
14 9 1 0
15 8 2 0
16 18 2 0
17 19 1 0
18 11 1 0
19 11 2 0
20 3 1 0
21 8 1 0
22 21 1 0
6 3 1 0
6 14 1 0
16 10 1 0
M CHG 2 5 1 12 -1
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 304.35Molecular Weight (Monoisotopic): 304.1423AlogP: 2.33#Rotatable Bonds: 3Polar Surface Area: 72.68Molecular Species: BASEHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.93CX LogP: 2.45CX LogD: 0.91Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.49Np Likeness Score: 0.12
References 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. 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 ] 3. 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 ] 4. 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 ]