| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4443442
Max Phase: Preclinical
Molecular Formula: C10H14N2O
Molecular Weight: 178.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC[C@@H]1CC[C@@H](c2cccnc2)O1
Standard InChI: InChI=1S/C10H14N2O/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-2,5,7,9-10H,3-4,6,11H2/t9-,10-/m0/s1
Standard InChI Key: BZSFZSCNTDEVRV-UWVGGRQHSA-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
| 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: 178.24 | Molecular Weight (Monoisotopic): 178.1106 | AlogP: 1.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.14 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.48 | CX LogP: 0.36 | CX LogD: -1.68 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.74 | Np Likeness Score: 0.25 |
References
| 1. (2013) Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, |
Source
Source(1):