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3-(4-Hydroxy-3-methoxy-phenyl)-2-pyridin-2-yl-acrylonitrile
ID: ALA39295
Chembl Id: CHEMBL39295
PubChem CID: 135524445
Max Phase: Preclinical
Molecular Formula: C15H12N2O2
Molecular Weight: 252.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cc(/C=C(\C#N)c2ccccn2)ccc1O
Standard InChI: InChI=1S/C15H12N2O2/c1-19-15-9-11(5-6-14(15)18)8-12(10-16)13-4-2-3-7-17-13/h2-9,18H,1H3/b12-8+
Standard InChI Key: VNGWLLJZPDZEQS-XYOKQWHBSA-N
Associated Targets(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 |
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Calculated Properties
| Molecular Weight: 252.27 | Molecular Weight (Monoisotopic): 252.0899 | AlogP: 2.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.14 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.43 | CX Basic pKa: 3.08 | CX LogP: 2.74 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: -0.76 |
References
| 1. Wells G, Seaton A, Stevens MF.. (2000) Structural studies on bioactive compounds. 32. Oxidation of tyrphostin protein tyrosine kinase inhibitors with hypervalent iodine reagents., 43 (8): [PMID:10780912] [10.1021/jm990947f] |
