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ID: ALA3640761
Max Phase: Preclinical
Molecular Formula: C15H13NS2
Molecular Weight: 271.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccsc1-c1cncc(-c2sccc2C)c1
Standard InChI: InChI=1S/C15H13NS2/c1-10-3-5-17-14(10)12-7-13(9-16-8-12)15-11(2)4-6-18-15/h3-9H,1-2H3
Standard InChI Key: JHXPIHUXSJCHBP-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2A6 2861 Activities
Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2A13 65 Activities
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Associated Targets(non-human)
Cytochrome P450 2A5 126 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: 271.41 | Molecular Weight (Monoisotopic): 271.0489 | AlogP: 5.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.76 | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.63 | Np Likeness Score: -1.09 |
References
| 1. (2013) Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, |
| 2. (2013) Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, |
Source
Source(2):