| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3608979
Max Phase: Preclinical
Molecular Formula: C16H12N2O2S
Molecular Weight: 296.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cccc(O)c1)c1cnc(Nc2ccccc2)s1
Standard InChI: InChI=1S/C16H12N2O2S/c19-13-8-4-5-11(9-13)15(20)14-10-17-16(21-14)18-12-6-2-1-3-7-12/h1-10,19H,(H,17,18)
Standard InChI Key: SFVQOWIYFVJSNG-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: 296.35 | Molecular Weight (Monoisotopic): 296.0619 | AlogP: 3.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.84 | CX Basic pKa: 1.49 | CX LogP: 4.04 | CX LogD: 4.03 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -1.03 |
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):