| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4456735
Max Phase: Preclinical
Molecular Formula: C20H20ClFN4O
Molecular Weight: 386.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccccc2F)n1
Standard InChI: InChI=1S/C20H20ClFN4O/c1-20(2,3)17-12-18(26(25-17)16-7-5-4-6-15(16)22)24-19(27)23-14-10-8-13(21)9-11-14/h4-12H,1-3H3,(H2,23,24,27)
Standard InChI Key: XRXCNBOWASUTEE-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase p38 alpha 12866 Activities
Associated Targets(non-human)
MAP kinase p38 alpha 297 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Properties
| Molecular Weight: 386.86 | Molecular Weight (Monoisotopic): 386.1310 | AlogP: 5.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.95 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.36 | CX Basic pKa: 1.81 | CX LogP: 5.97 | CX LogD: 5.97 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -2.22 |
References
| 1. (2016) 7 (7): [10.1039/C6MD00262E] |
Source
Source(1):