| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3608983
Max Phase: Preclinical
Molecular Formula: C16H11ClN2O2S
Molecular Weight: 330.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cnc(Nc2ccc(O)cc2)s1)c1ccccc1Cl
Standard InChI: InChI=1S/C16H11ClN2O2S/c17-13-4-2-1-3-12(13)15(21)14-9-18-16(22-14)19-10-5-7-11(20)8-6-10/h1-9,20H,(H,18,19)
Standard InChI Key: DDRVDVPQNAATJT-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: 330.80 | Molecular Weight (Monoisotopic): 330.0230 | AlogP: 4.48 | #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: 9.88 | CX Basic pKa: 1.60 | CX LogP: 4.65 | CX LogD: 4.65 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -1.43 |
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):