| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2272998
Max Phase: Preclinical
Molecular Formula: C16H19ClN2O3S
Molecular Weight: 354.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCCOC(=O)/C(C#N)=C(/NCc1ccc(Cl)cc1)SC
Standard InChI: InChI=1S/C16H19ClN2O3S/c1-3-21-8-9-22-16(20)14(10-18)15(23-2)19-11-12-4-6-13(17)7-5-12/h4-7,19H,3,8-9,11H2,1-2H3/b15-14-
Standard InChI Key: FICDJBNUICCGFJ-PFONDFGASA-N
Associated Targets(non-human)
Medicago sativa 511 Activities
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: 354.86 | Molecular Weight (Monoisotopic): 354.0805 | AlogP: 3.11 | #Rotatable Bonds: 9 |
| Polar Surface Area: 71.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.32 | Np Likeness Score: -1.28 |
References
| 1. Wang Q, Sun H, Cao H, Cheng M, Huang R.. (2003) Synthesis and herbicidal activity of 2-cyano-3-substituted-pyridinemethylaminoacrylates., 51 (17): [PMID:12903965] [10.1021/jf034067s] |
Source
Source(1):