The store will not work correctly when cookies are disabled.
SID49679463
ID: ALA3195950
Chembl Id: CHEMBL3195950
PubChem CID: 135684986
Max Phase: Preclinical
Molecular Formula: C9H8N4O2
Molecular Weight: 204.19
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Oc1ccc(/C=N/n2cncn2)cc1O
Standard InChI: InChI=1S/C9H8N4O2/c14-8-2-1-7(3-9(8)15)4-11-13-6-10-5-12-13/h1-6,14-15H/b11-4+
Standard InChI Key: SKAUVSJLWIQLBR-NYYWCZLTSA-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 |
|---|
Calculated Properties
| Molecular Weight: 204.19 | Molecular Weight (Monoisotopic): 204.0647 | AlogP: 0.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.13 | CX Basic pKa: 0.38 | CX LogP: 0.45 | CX LogD: 0.38 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.55 | Np Likeness Score: -0.61 |
References
| 1. PubChem BioAssay data set, |
