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ID: ALA13645
Max Phase: Preclinical
Molecular Formula: C16H18N2S
Molecular Weight: 270.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN2c3ccccc3Cc3ccsc3C2C1
Standard InChI: InChI=1S/C16H18N2S/c1-17-7-8-18-14-5-3-2-4-12(14)10-13-6-9-19-16(13)15(18)11-17/h2-6,9,15H,7-8,10-11H2,1H3
Standard InChI Key: JUZQBDQBBNSXAF-UHFFFAOYSA-N
Associated Targets(non-human)
Cerebral cortex alpha adrenergic receptor 44 Activities
Adrenergic receptor alpha 950 Activities
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Mus musculus 284745 Activities
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Rattus norvegicus 775804 Activities
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Histamine H2 receptor 1693 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: 270.40 | Molecular Weight (Monoisotopic): 270.1191 | AlogP: 3.15 | #Rotatable Bonds: 0 |
| Polar Surface Area: 6.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.85 | CX LogP: 3.74 | CX LogD: 3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.73 | Np Likeness Score: -1.21 |
References
| 1. Watthey JW, Gavin T, Desai M, Finn BM, Rodebaugh RK, Patt SL.. (1983) Synthesis and biological properties of thiophene ring analogues of mianserin., 26 (8): [PMID:6192241] [10.1021/jm00362a006] |
Source
Source(1):