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ID: ALA1159896
Max Phase: Preclinical
Molecular Formula: C9H13NS
Molecular Weight: 167.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(N)CSc1ccccc1
Standard InChI: InChI=1S/C9H13NS/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
Standard InChI Key: YAUHFKDKQAMMJE-UHFFFAOYSA-N
Associated Targets(Human)
CA1 Tclin Carbonic anhydrase I (13240 Activities)
CA2 Tclin Carbonic anhydrase II (17698 Activities)
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CA3 Tclin Carbonic anhydrase III (753 Activities)
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CA4 Tclin Carbonic anhydrase IV (2163 Activities)
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CA5A Tclin Carbonic anhydrase VA (1168 Activities)
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CA5B Tclin Carbonic anhydrase VB (957 Activities)
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CA6 Tclin Carbonic anhydrase VI (993 Activities)
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CA7 Tclin Carbonic anhydrase VII (2318 Activities)
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CA9 Tclin Carbonic anhydrase IX (8255 Activities)
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CA12 Tclin Carbonic anhydrase XII (6231 Activities)
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CA13 Tclin Carbonic anhydrase XIII (905 Activities)
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CA14 Tclin Carbonic anhydrase XIV (1305 Activities)
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MAOA Tclin Monoamine oxidase A (11911 Activities)
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MAOB Tclin Monoamine oxidase B (8835 Activities)
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Associated Targets(non-human)
DBH Dopamine beta-hydroxylase (329 Activities)
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MAOB Monoamine oxidase (74 Activities)
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Mus musculus (284745 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: 167.28 | Molecular Weight (Monoisotopic): 167.0769 | AlogP: 2.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.74 | CX LogP: 1.96 | CX LogD: -0.30 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.70 | Np Likeness Score: -0.74 |
References
| 1. Padgette SR, Herman HH, Han JH, Pollock SH, May SW.. (1984) Antihypertensive activities of phenyl aminoethyl sulfides, a class of synthetic substrates for dopamine beta-hydroxylase., 27 (10): [PMID:6481771] [10.1021/jm00376a024] |
| 2. Provensi G, Costa A, Rani B, Becagli MV, Vaiano F, Passani MB, Tanini D, Capperucci A, Carradori S, Petzer JP, Petzer A, Vullo D, Costantino G, Blandina P, Angeli A, Supuran CT.. (2022) New β-arylchalcogeno amines with procognitive properties targeting Carbonic Anhydrases and Monoamine Oxidases., 244 [PMID:36244185] [10.1016/j.ejmech.2022.114828] |
Source
Source(1):