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ID: ALA3214036
Max Phase: Preclinical
Molecular Formula: C17H17N3O2
Molecular Weight: 295.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=N/c2nc3ccccc3n2C)cc1OC
Standard InChI: InChI=1S/C17H17N3O2/c1-20-14-7-5-4-6-13(14)19-17(20)18-11-12-8-9-15(21-2)16(10-12)22-3/h4-11H,1-3H3/b18-11+
Standard InChI Key: NIVPNZXIFUIKGF-WOJGMQOQSA-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: 295.34 | Molecular Weight (Monoisotopic): 295.1321 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 48.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.45 | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -0.98 |
References
| 1. PubChem BioAssay data set, |
