| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5093965
Max Phase: Preclinical
Molecular Formula: C28H20F2N2O2
Molecular Weight: 454.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
Standard InChI: InChI=1S/C28H20F2N2O2/c29-20-10-13-26(25(30)16-20)31-22-11-12-23-18(14-22)8-6-17-7-9-19(15-24(17)27(23)33)28(34)32-21-4-2-1-3-5-21/h1-5,7,9-16,31H,6,8H2,(H,32,34)
Standard InChI Key: LDAFLLXVUYIANN-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase p38 alpha 12866 Activities
Associated Targets(non-human)
Splenocyte 1641 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Blood 1764 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 |
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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: 454.48 | Molecular Weight (Monoisotopic): 454.1493 | AlogP: 6.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.81 | CX LogD: 6.81 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -1.23 |
References
| 1. Tormählen NM, Martorelli M, Kuhn A, Maier F, Guezguez J, Burnet M, Albrecht W, Laufer SA, Koch P.. (2022) Design and Synthesis of Highly Selective Brain Penetrant p38α Mitogen-Activated Protein Kinase Inhibitors., 65 (2.0): [PMID:33974419] [10.1021/acs.jmedchem.0c01773] |
Source
Source(1):