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ID: ALA1373373
Max Phase: Preclinical
Molecular Formula: C7H6N4
Molecular Weight: 146.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cncc(-n2cncn2)c1
Standard InChI: InChI=1S/C7H6N4/c1-2-7(4-8-3-1)11-6-9-5-10-11/h1-6H
Standard InChI Key: JPUQBIHIIVYDAP-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: 146.15 | Molecular Weight (Monoisotopic): 146.0592 | AlogP: 0.66 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.79 | CX LogP: 0.15 | CX LogD: 0.15 |
| Aromatic Rings: 2 | Heavy Atoms: 11 | QED Weighted: 0.59 | Np Likeness Score: -2.78 |
References
| 1. PubChem BioAssay data set, |
| 2. (2013) Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, |
| 3. (2013) Synthetic compounds and derivatives as modulators of smoking or nicotine ingestion and lung cancer, |
