The store will not work correctly when cookies are disabled.
ID: ALA2252885
Max Phase: Preclinical
Molecular Formula: C11H8N2O
Molecular Weight: 184.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2c(-c3cnco3)c[nH]c2c1
Standard InChI: InChI=1S/C11H8N2O/c1-2-4-10-8(3-1)9(5-13-10)11-6-12-7-14-11/h1-7,13H
Standard InChI Key: AHGVTWJUSLDERM-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
| Natural Product: Yes | 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: 184.20 | Molecular Weight (Monoisotopic): 184.0637 | AlogP: 2.82 | #Rotatable Bonds: 1 |
| Polar Surface Area: 41.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.96 | CX Basic pKa: 0.59 | CX LogP: 1.58 | CX LogD: 1.58 |
| Aromatic Rings: 3 | Heavy Atoms: 14 | QED Weighted: 0.63 | Np Likeness Score: -0.37 |
References
| 1. Zhang MZ, Chen Q, Mulholland N, Beattie D, Irwin D, Gu YC, Yang GF, Clough J.. (2012) Synthesis and fungicidal activity of novel pimprinine analogues., 53 [PMID:22560632] [10.1016/j.ejmech.2012.04.012] |
