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1-((1,4-dithiaspiro[4.5]decan-2-yl)methyl)-4-benzylpiperazine ID: ALA5283424
Max Phase: Preclinical
Molecular Formula: C20H30N2S2
Molecular Weight: 362.61
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: c1ccc(CN2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1
Standard InChI: InChI=1S/C20H30N2S2/c1-3-7-18(8-4-1)15-21-11-13-22(14-12-21)16-19-17-23-20(24-19)9-5-2-6-10-20/h1,3-4,7-8,19H,2,5-6,9-17H2
Standard InChI Key: GGBVFDRZRIBNNL-UHFFFAOYSA-N
Molfile:
RDKit 2D
24 27 0 0 0 0 0 0 0 0999 V2000
-1.3807 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6663 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 0.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7630 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4777 0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4777 -0.4241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7630 -0.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 -0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1924 -0.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9071 -0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2738 -0.5905 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.6862 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1343 0.7368 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0989 -0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9241 -0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9242 0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0989 0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9074 0.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6203 0.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3352 0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3368 -0.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6249 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 0
5 4 1 0
6 5 1 0
7 6 1 0
8 7 1 0
3 8 1 0
6 9 1 0
9 10 1 0
11 1 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 1 1 0
13 15 1 0
16 15 1 0
17 16 1 0
18 17 1 0
19 18 1 0
13 19 1 0
20 10 2 0
21 20 1 0
22 21 2 0
23 22 1 0
24 23 2 0
10 24 1 0
M END Associated Targets(Human) 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: 362.61Molecular Weight (Monoisotopic): 362.1850AlogP: 4.31#Rotatable Bonds: 4Polar Surface Area: 6.48Molecular Species: NEUTRALHBA: 4HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.03CX LogP: 4.31CX LogD: 3.59Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.79Np Likeness Score: -0.61
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 ]