ID: ALA3350760
Max Phase: Preclinical
Molecular Formula: C13H13N3O2
Molecular Weight: 243.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(/C=N/Nc2ccccn2)c1O
Standard InChI: InChI=1S/C13H13N3O2/c1-18-11-6-4-5-10(13(11)17)9-15-16-12-7-2-3-8-14-12/h2-9,17H,1H3,(H,14,16)/b15-9+
Standard InChI Key: FFZWBZJRENXDNU-OQLLNIDSSA-N
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: 243.27 | Molecular Weight (Monoisotopic): 243.1008 | AlogP: 2.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.27 | CX Basic pKa: 4.62 | CX LogP: 2.72 | CX LogD: 2.71 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: -1.32 |
References
| 1. Unpublished dataset, |
Source
Source(1):