| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3787030
Max Phase: Preclinical
Molecular Formula: C16H12Cl2FNO
Molecular Weight: 324.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cccc(Cl)c1Cl)NCc1ccc(F)cc1
Standard InChI: InChI=1S/C16H12Cl2FNO/c17-14-3-1-2-12(16(14)18)6-9-15(21)20-10-11-4-7-13(19)8-5-11/h1-9H,10H2,(H,20,21)/b9-6+
Standard InChI Key: QUESOTHKSVEUIB-RMKNXTFCSA-N
Associated Targets(non-human)
Lymphocyte antigen 96 41 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: 324.18 | Molecular Weight (Monoisotopic): 323.0280 | AlogP: 4.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.63 | CX LogD: 4.63 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: -1.45 |
References
| 1. Chen G, Zhang Y, Liu X, Fang Q, Wang Z, Fu L, Liu Z, Wang Y, Zhao Y, Li X, Liang G.. (2016) Discovery of a New Inhibitor of Myeloid Differentiation 2 from Cinnamamide Derivatives with Anti-Inflammatory Activity in Sepsis and Acute Lung Injury., 59 (6): [PMID:26937738] [10.1021/acs.jmedchem.5b01574] |
Source
Source(1):