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ID: ALA3211659
Max Phase: Preclinical
Molecular Formula: C8H8N6O
Molecular Weight: 204.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nnnn1/N=C/c1ccc(O)cc1
Standard InChI: InChI=1S/C8H8N6O/c9-8-11-12-13-14(8)10-5-6-1-3-7(15)4-2-6/h1-5,15H,(H2,9,11,13)/b10-5+
Standard InChI Key: KFHIRLBEHFSPGI-BJMVGYQFSA-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: 204.19 | Molecular Weight (Monoisotopic): 204.0760 | AlogP: -0.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.21 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.56 | CX Basic pKa: | CX LogP: 0.25 | CX LogD: 0.22 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.66 | Np Likeness Score: -1.44 |
References
| 1. PubChem BioAssay data set, |
