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ID: ALA424967
Max Phase: Preclinical
Molecular Formula: C20H19F3N2S
Molecular Weight: 376.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(=C2c3cc(SC(F)(F)F)ccc3C=Cn3cccc32)CC1
Standard InChI: InChI=1S/C20H19F3N2S/c1-24-10-6-15(7-11-24)19-17-13-16(26-20(21,22)23)5-4-14(17)8-12-25-9-2-3-18(19)25/h2-5,8-9,12-13H,6-7,10-11H2,1H3
Standard InChI Key: MBPWGZJSRMMHMQ-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine receptor 1304 Activities
Alpha-1a adrenergic receptor 303 Activities
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Alpha-2a adrenergic receptor 162 Activities
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Serotonin 1 (5-HT1) receptor 408 Activities
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Muscarinic acetylcholine receptor 3770 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: 376.45 | Molecular Weight (Monoisotopic): 376.1221 | AlogP: 5.57 | #Rotatable Bonds: 1 |
| Polar Surface Area: 8.17 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.93 | CX LogP: 5.34 | CX LogD: 4.70 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -0.53 |
References
| 1. Remy DC, Britcher SF, King SW, Anderson PS, Hunt CA, Randall WC, Bélanger P, Atkinson JG, Girard Y, Rooney CS, Fuentes JJ, Totaro JA, Robinson JL, Risley EA, Williams M.. (1983) Synthesis and receptor binding studies relevant to the neuroleptic activities of some 1-methyl-4-piperidylidene-9-substituted-pyrrolo[2,1-b][3]benzazepine derivatives., 26 (7): [PMID:6134835] [10.1021/jm00361a008] |
Source
Source(1):