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ID: ALA4564967
Max Phase: Preclinical
Molecular Formula: C9H6ClNS
Molecular Weight: 195.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Clc1sccc1-c1cccnc1
Standard InChI: InChI=1S/C9H6ClNS/c10-9-8(3-5-12-9)7-2-1-4-11-6-7/h1-6H
Standard InChI Key: YTZRGZCJJPDAJM-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2A13 65 Activities
Cytochrome P450 2A6 2861 Activities
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Associated Targets(non-human)
Cytochrome P450 2A5 126 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 195.67 | Molecular Weight (Monoisotopic): 194.9909 | AlogP: 3.46 | #Rotatable Bonds: 1 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.56 | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.68 | Np Likeness Score: -1.61 |
References
| 1. (2013) Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, |
Source
Source(1):