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ID: ALA5184542
Max Phase: Preclinical
Molecular Formula: C36H42N8O2
Molecular Weight: 618.79
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCCCC5)n4c3)c3ccccc32)cc1
Standard InChI: InChI=1S/C36H42N8O2/c1-24-12-14-25(15-13-24)44-33(22-31(41-44)36(2,3)4)38-34(45)37-29-17-18-30(28-11-7-6-10-27(28)29)46-26-16-19-32-39-40-35(43(32)23-26)42-20-8-5-9-21-42/h6-7,10-16,19,22-23,29-30H,5,8-9,17-18,20-21H2,1-4H3,(H2,37,38,45)/t29-,30+/m0/s1
Standard InChI Key: FNZGHWSBOGBXEO-XZWHSSHBSA-N
Associated Targets(Human)
MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
MAPK11 Tchem MAP kinase p38 beta (2785 Activities)
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MAPK12 Tchem MAP kinase p38 gamma (2776 Activities)
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MAPK13 Tchem MAP kinase p38 delta (2605 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 618.79 | Molecular Weight (Monoisotopic): 618.3431 | AlogP: 7.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.61 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 2.89 | CX LogP: 7.01 | CX LogD: 7.01 |
| Aromatic Rings: 5 | Heavy Atoms: 46 | QED Weighted: 0.21 | Np Likeness Score: -1.43 |
References
| 1. Armani E, Capaldi C, Bagnacani V, Saccani F, Aquino G, Puccini P, Facchinetti F, Martucci C, Moretto N, Villetti G, Patacchini R, Civelli M, Hurley C, Jennings A, Alcaraz L, Bloomfield D, Briggs M, Daly S, Panchal T, Russell V, Wicks S, Finch H, Fitzgerald M, Fox C, Delcanale M.. (2022) Design, Synthesis, and Biological Characterization of Inhaled p38α/β MAPK Inhibitors for the Treatment of Lung Inflammatory Diseases., 65 (10.0): [PMID:35546685] [10.1021/acs.jmedchem.2c00115] |
Source
Source(1):