| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4788794
Max Phase: Preclinical
Molecular Formula: C27H30F2N2S
Molecular Weight: 452.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc(C(SCCNC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C27H30F2N2S/c28-24-10-6-22(7-11-24)27(23-8-12-25(29)13-9-23)32-19-16-30-26-14-17-31(18-15-26)20-21-4-2-1-3-5-21/h1-13,26-27,30H,14-20H2
Standard InChI Key: USNBNJJSFAUVPV-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 |
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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: 452.61 | Molecular Weight (Monoisotopic): 452.2098 | AlogP: 6.04 | #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: 9.97 | CX LogP: 5.94 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -1.03 |
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):