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ID: ALA3640763
Max Phase: Preclinical
Molecular Formula: C8H10N2
Molecular Weight: 134.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1CC1c1cccnc1
Standard InChI: InChI=1S/C8H10N2/c9-8-4-7(8)6-2-1-3-10-5-6/h1-3,5,7-8H,4,9H2
Standard InChI Key: XPAHGXXAYUSFKN-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 2A6 2861 Activities
Cytochrome P450 3A4 53859 Activities
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Associated Targets(non-human)
Acetylcholine-binding protein 240 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: 134.18 | Molecular Weight (Monoisotopic): 134.0844 | AlogP: 0.90 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.91 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.54 | CX LogP: 0.12 | CX LogD: -1.97 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.62 | Np Likeness Score: -0.09 |
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):