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ID: ALA3210803
Max Phase: Preclinical
Molecular Formula: C8H8N6
Molecular Weight: 188.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(=N/Nc1nn[nH]n1)\c1ccccc1
Standard InChI: InChI=1S/C8H8N6/c1-2-4-7(5-3-1)6-9-10-8-11-13-14-12-8/h1-6H,(H2,10,11,12,13,14)/b9-6+
Standard InChI Key: JMOPXACZQKGJNN-RMKNXTFCSA-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: 188.19 | Molecular Weight (Monoisotopic): 188.0810 | AlogP: 0.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.69 | CX Basic pKa: 5.82 | CX LogP: 1.45 | CX LogD: 1.01 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.55 | Np Likeness Score: -2.07 |
References
| 1. PubChem BioAssay data set, |
