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ID: ALA3212586
Max Phase: Preclinical
Molecular Formula: C12H11N3O2
Molecular Weight: 229.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1occc1C(=O)N/N=C/c1cccnc1
Standard InChI: InChI=1S/C12H11N3O2/c1-9-11(4-6-17-9)12(16)15-14-8-10-3-2-5-13-7-10/h2-8H,1H3,(H,15,16)/b14-8+
Standard InChI Key: IEPYVUGXSJPOHQ-RIYZIHGNSA-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: 229.24 | Molecular Weight (Monoisotopic): 229.0851 | AlogP: 1.75 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.41 | CX Basic pKa: 4.38 | CX LogP: 1.09 | CX LogD: 1.08 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: -2.16 |
References
| 1. PubChem BioAssay data set, |
