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SID92763716
ID: ALA1724732
Chembl Id: CHEMBL1724732
PubChem CID: 263866
Max Phase: Preclinical
Molecular Formula: C12H11N3O2
Molecular Weight: 229.24
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Oc1ccc(C=NNc2ccccn2)c(O)c1
Standard InChI: InChI=1S/C12H11N3O2/c16-10-5-4-9(11(17)7-10)8-14-15-12-3-1-2-6-13-12/h1-8,16-17H,(H,13,15)
Standard InChI Key: NBSWRIBXGWRHMO-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 |
|---|
Calculated Properties
| Molecular Weight: 229.24 | Molecular Weight (Monoisotopic): 229.0851 | AlogP: 1.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.63 | CX Basic pKa: 4.63 | CX LogP: 2.57 | CX LogD: 2.54 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.55 | Np Likeness Score: -0.95 |
References
| 1. PubChem BioAssay data set, |
