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1-((1,4-dithiaspiro[4.5]decan-2-yl)methyl)-4-benzylpiperidine ID: ALA4650909
PubChem CID: 134817177
Max Phase: Preclinical
Molecular Formula: C21H31NS2
Molecular Weight: 361.62
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: c1ccc(CC2CCN(CC3CSC4(CCCCC4)S3)CC2)cc1
Standard InChI: InChI=1S/C21H31NS2/c1-3-7-18(8-4-1)15-19-9-13-22(14-10-19)16-20-17-23-21(24-20)11-5-2-6-12-21/h1,3-4,7-8,19-20H,2,5-6,9-17H2
Standard InChI Key: NFYUFTSYYMYPCG-UHFFFAOYSA-N
Molfile:
RDKit 2D
24 27 0 0 0 0 0 0 0 0999 V2000
13.6116 -5.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0161 -6.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8250 -6.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2356 -5.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8312 -5.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0161 -5.2689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2989 -5.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1594 -5.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5849 -5.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4453 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3058 -6.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2989 -6.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2028 -5.2550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.7313 -5.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0172 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0172 -5.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5849 -6.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4453 -5.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0635 -6.5858 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.8777 -6.2491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.3924 -5.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5917 -6.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8777 -5.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1594 -6.6619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
18 14 1 0
9 7 1 0
13 1 1 0
19 11 1 0
20 24 1 0
20 22 1 0
14 16 1 0
20 23 1 0
19 1 1 0
12 17 1 0
8 23 1 0
21 13 1 0
16 15 1 0
18 8 1 0
22 11 1 0
15 12 2 0
17 9 2 0
24 10 1 0
11 21 1 0
16 7 2 0
10 18 1 0
M END
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 361.62Molecular Weight (Monoisotopic): 361.1898AlogP: 5.45#Rotatable Bonds: 4Polar Surface Area: 3.24Molecular Species: BASEHBA: 3HBD: ┄#RO5 Violations: 1HBA (Lipinski): 1HBD (Lipinski): ┄#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 9.57CX LogP: 5.46CX LogD: 3.31Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.70Np Likeness Score: -0.28
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 ]