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ID: ALA2252899
Max Phase: Preclinical
Molecular Formula: C14H11ClN2O3
Molecular Weight: 290.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC(=O)n1cc(-c2ocnc2Cl)c2ccccc21
Standard InChI: InChI=1S/C14H11ClN2O3/c1-19-7-12(18)17-6-10(13-14(15)16-8-20-13)9-4-2-3-5-11(9)17/h2-6,8H,7H2,1H3
Standard InChI Key: IYPDCTOWBPUKMF-UHFFFAOYSA-N
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: 290.71 | Molecular Weight (Monoisotopic): 290.0458 | AlogP: 3.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.26 | 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: | CX LogP: 1.55 | CX LogD: 1.55 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.90 |
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] |
