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ID: ALA361364
Max Phase: Preclinical
Molecular Formula: C10H11N3
Molecular Weight: 173.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cnc(-c2cccnc2)c1
Standard InChI: InChI=1S/C10H11N3/c1-2-13-7-10(12-8-13)9-4-3-5-11-6-9/h3-8H,2H2,1H3
Standard InChI Key: RBKCNBISIDBWKZ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 173.22 | Molecular Weight (Monoisotopic): 173.0953 | AlogP: 1.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.47 | CX LogP: 1.25 | CX LogD: 1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.69 | Np Likeness Score: -1.61 |
References
| 1. Denton TT, Zhang X, Cashman JR.. (2005) 5-substituted, 6-substituted, and unsubstituted 3-heteroaromatic pyridine analogues of nicotine as selective inhibitors of cytochrome P-450 2A6., 48 (1): [PMID:15634016] [10.1021/jm049696n] |
| 2. PubChem BioAssay data set, |
| 3. (2013) Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, |
| 4. (2013) Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, |
