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ID: ALA369098
Max Phase: Preclinical
Molecular Formula: C20H22ClNO2S
Molecular Weight: 375.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1C(c2ccc(-c3ccc(Cl)s3)cc2)CC2CCC1N2C
Standard InChI: InChI=1S/C20H22ClNO2S/c1-22-14-7-8-16(22)19(20(23)24-2)15(11-14)12-3-5-13(6-4-12)17-9-10-18(21)25-17/h3-6,9-10,14-16,19H,7-8,11H2,1-2H3
Standard InChI Key: KCLFVYJVMWCHLK-UHFFFAOYSA-N
Associated Targets(non-human)
Monoamine transporters; Norepinephrine & serotonin 298 Activities
Serotonin transporter 6087 Activities
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Dopamine transporter 6071 Activities
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Norepinephrine transporter 2222 Activities
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Monoamine transporters; serotonin & dopamine 1148 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 375.92 | Molecular Weight (Monoisotopic): 375.1060 | AlogP: 4.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.54 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.19 | CX LogP: 4.71 | CX LogD: 2.92 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -0.08 |
References
| 1. Tamagnan G, Alagille D, Fu X, Kula NS, Baldessarini RJ, Innis RB, Baldwin RM.. (2005) Synthesis and monoamine transporter affinity of new 2beta-carbomethoxy-3beta-[4-(substituted thiophenyl)]phenyltropanes: discovery of a selective SERT antagonist with picomolar potency., 15 (4): [PMID:15686927] [10.1016/j.bmcl.2004.12.014] |
Source
Source(1):