| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3608986
Max Phase: Preclinical
Molecular Formula: C17H14N2OS
Molecular Weight: 294.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1C(=O)c1cnc(Nc2ccccc2)s1
Standard InChI: InChI=1S/C17H14N2OS/c1-12-7-5-6-10-14(12)16(20)15-11-18-17(21-15)19-13-8-3-2-4-9-13/h2-11H,1H3,(H,18,19)
Standard InChI Key: ZFFONJXVKOIMJJ-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase p38 1586 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: 294.38 | Molecular Weight (Monoisotopic): 294.0827 | AlogP: 4.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.59 | CX Basic pKa: 1.49 | CX LogP: 4.86 | CX LogD: 4.86 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -1.59 |
References
| 1. Park H, Lee S, Hong S.. (2015) Structure-based de novo design and synthesis of aminothiazole-based p38 MAP kinase inhibitors., 25 (18): [PMID:26259807] [10.1016/j.bmcl.2015.07.094] |
Source
Source(1):