| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4764168
Max Phase: Preclinical
Molecular Formula: C25H34F2N2OS
Molecular Weight: 448.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)CN1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Standard InChI: InChI=1S/C25H34F2N2OS/c1-25(2,3)18-29-15-12-23(13-16-29)28-14-17-31(30)24(19-4-8-21(26)9-5-19)20-6-10-22(27)11-7-20/h4-11,23-24,28H,12-18H2,1-3H3
Standard InChI Key: VXPYZLOZKBNJQW-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine transporter 6071 Activities
Serotonin transporter 6087 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Sigma-1 receptor 3326 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 448.62 | Molecular Weight (Monoisotopic): 448.2360 | AlogP: 4.90 | #Rotatable Bonds: 8 |
| Polar Surface Area: 38.33 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.53 | CX LogP: 4.13 | CX LogD: 1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -0.79 |
References
| 1. Giancola JB,Bonifazi A,Cao J,Ku T,Haraczy AJ,Lam J,Rais R,Coggiano MA,Tanda G,Newman AH. (2020) Structure-activity relationships for a series of (Bis(4-fluorophenyl)methyl)sulfinylethyl-aminopiperidines and -piperidine amines at the dopamine transporter: Bioisosteric replacement of the piperazine improves metabolic stability., 208 [PMID:32947229] [10.1016/j.ejmech.2020.112674] |
Source
Source(1):