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N-benzyl-2-(2-phenylpiperidin-4-yl)ethan-1-amine ID: ALA5291017
Max Phase: Preclinical
Molecular Formula: C20H26N2
Molecular Weight: 294.44
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: c1ccc(CNCCC2CCNC(c3ccccc3)C2)cc1
Standard InChI: InChI=1S/C20H26N2/c1-3-7-18(8-4-1)16-21-13-11-17-12-14-22-20(15-17)19-9-5-2-6-10-19/h1-10,17,20-22H,11-16H2
Standard InChI Key: FRTGDRZWKJSEQS-UHFFFAOYSA-N
Molfile:
RDKit 2D
22 24 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 1.6516 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
-2.8555 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
-0.0016 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0016 -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
0.7130 -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
2.1423 -1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1425 -0.8238 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
3.5702 -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
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
16 17 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
22 21 2 0
17 22 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: 294.44Molecular Weight (Monoisotopic): 294.2096AlogP: 3.91#Rotatable Bonds: 6Polar Surface Area: 24.06Molecular Species: BASEHBA: 2HBD: 2#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.87CX LogP: 3.79CX LogD: -0.47Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.79Np Likeness Score: 0.09
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 ]