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N-benzyl-N-methyl-2-(1-methyl-2-phenylpiperidin-4-yl)ethan-1-amine ID: ALA5277371
Max Phase: Preclinical
Molecular Formula: C22H30N2
Molecular Weight: 322.50
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CN(CCC1CCN(C)C(c2ccccc2)C1)Cc1ccccc1
Standard InChI: InChI=1S/C22H30N2/c1-23(18-20-9-5-3-6-10-20)15-13-19-14-16-24(2)22(17-19)21-11-7-4-8-12-21/h3-12,19,22H,13-18H2,1-2H3
Standard InChI Key: YYSCUEWWTGBLHV-UHFFFAOYSA-N
Molfile:
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
-3.5718 1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1454 1.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1454 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8554 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5718 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7161 0.8264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 -0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7161 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 -0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7161 -1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7131 -1.6491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4277 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7131 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1423 -1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 -0.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8554 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5703 -0.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5718 -1.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8600 -2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7161 1.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
1 6 1 0
6 5 2 0
4 7 1 0
8 7 1 0
9 8 1 0
10 9 1 0
11 10 1 0
12 11 1 0
7 12 1 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
16 18 1 0
19 18 2 0
20 19 1 0
21 20 2 0
22 21 1 0
23 22 2 0
18 23 1 0
8 24 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 322.50Molecular Weight (Monoisotopic): 322.2409AlogP: 4.59#Rotatable Bonds: 6Polar Surface Area: 6.48Molecular Species: BASEHBA: 2HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.68CX LogP: 4.55CX LogD: 0.63Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.77Np Likeness Score: -0.43
References 1. Fallica AN, Ciaffaglione V, Modica MN, Pittalà V, Salerno L, Amata E, Marrazzo A, Romeo G, Intagliata S.. (2022) Structure-activity relationships of mixed σ1 R/σ2 R ligands with antiproliferative and anticancer effects., 73 [PMID:36202063 ] [10.1016/j.bmc.2022.117032 ]