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3-(4-Hydroxy-phenyl)-2-pyridin-2-yl-acrylonitrile
ID: ALA43689
Chembl Id: CHEMBL43689
PubChem CID: 135410197
Max Phase: Preclinical
Molecular Formula: C14H10N2O
Molecular Weight: 222.25
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: N#C/C(=C\c1ccc(O)cc1)c1ccccn1
Standard InChI: InChI=1S/C14H10N2O/c15-10-12(14-3-1-2-8-16-14)9-11-4-6-13(17)7-5-11/h1-9,17H/b12-9+
Standard InChI Key: MYYUZGQPEYHJTC-FMIVXFBMSA-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 |
|---|
Calculated Properties
| Molecular Weight: 222.25 | Molecular Weight (Monoisotopic): 222.0793 | AlogP: 2.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.91 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.96 | CX Basic pKa: 3.08 | CX LogP: 2.89 | CX LogD: 2.79 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.79 | Np Likeness Score: -1.03 |
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] |
