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N-(2-(1-methyl-2-phenylpiperidin-4-yl)ethyl)heptan-1-amine ID: ALA5267888
Max Phase: Preclinical
Molecular Formula: C21H36N2
Molecular Weight: 316.53
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCNCCC1CCN(C)C(c2ccccc2)C1
Standard InChI: InChI=1S/C21H36N2/c1-3-4-5-6-10-15-22-16-13-19-14-17-23(2)21(18-19)20-11-8-7-9-12-20/h7-9,11-12,19,21-22H,3-6,10,13-18H2,1-2H3
Standard InChI Key: IWSPGWIIFZHTQQ-UHFFFAOYSA-N
Molfile:
RDKit 2D
23 24 0 0 0 0 0 0 0 0999 V2000
-4.6450 1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9304 2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2185 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2185 0.8264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 0.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6450 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 0.8264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0747 0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0747 -0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 -0.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 -1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0746 -2.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3600 -1.6491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3546 -2.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0692 -1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4987 -1.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7869 -2.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7892 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2157 -2.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9280 -1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6450 -2.0471 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
19 18 1 0
17 19 1 0
8 20 1 0
18 21 1 0
21 22 1 0
22 23 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: 316.53Molecular Weight (Monoisotopic): 316.2878AlogP: 5.02#Rotatable Bonds: 10Polar Surface Area: 15.27Molecular Species: BASEHBA: 2HBD: 1#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 10.78CX LogP: 5.10CX LogD: 0.22Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.61Np Likeness Score: 0.16
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 ]