| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4781767
Max Phase: Preclinical
Molecular Formula: C24H30F2N2S
Molecular Weight: 416.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc(C(SCCNC2CCN(CC3CC3)CC2)c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C24H30F2N2S/c25-21-7-3-19(4-8-21)24(20-5-9-22(26)10-6-20)29-16-13-27-23-11-14-28(15-12-23)17-18-1-2-18/h3-10,18,23-24,27H,1-2,11-17H2
Standard InChI Key: KKTKDZDDFZSWTB-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine transporter 6071 Activities
Serotonin transporter 6087 Activities
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Sigma-1 receptor 3326 Activities
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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 |
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Properties
| Molecular Weight: 416.58 | Molecular Weight (Monoisotopic): 416.2098 | AlogP: 5.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 15.27 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.12 | CX LogP: 4.99 | CX LogD: 1.89 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.04 |
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):