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ID: ALA2316479
Max Phase: Preclinical
Molecular Formula: C25H22F2N2O4
Molecular Weight: 452.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCC(O)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
Standard InChI: InChI=1S/C25H22F2N2O4/c26-17-5-8-23(22(27)11-17)29-18-6-7-20-15(9-18)3-1-14-2-4-16(10-21(14)24(20)32)25(33)28-12-19(31)13-30/h2,4-11,19,29-31H,1,3,12-13H2,(H,28,33)
Standard InChI Key: NELOPHGKEYQQOV-UHFFFAOYSA-N
Associated Targets(Human)
MAP kinase p38 beta 2785 Activities
MAP kinase p38 alpha 12866 Activities
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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 |
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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: 452.46 | Molecular Weight (Monoisotopic): 452.1548 | AlogP: 3.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: | CX LogP: 3.47 | CX LogD: 3.47 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -0.89 |
References
| 1. Fischer S, Wentsch HK, Mayer-Wrangowski SC, Zimmermann M, Bauer SM, Storch K, Niess R, Koeberle SC, Grütter C, Boeckler FM, Rauh D, Laufer SA.. (2013) Dibenzosuberones as p38 mitogen-activated protein kinase inhibitors with low ATP competitiveness and outstanding whole blood activity., 56 (1): [PMID:23270382] [10.1021/jm301539x] |
| 2. Carrillo García C, Becker C, Forster M, Lohmann S, Freitag P, Laufer S, Sievers S, Fleischmann BK, Hesse M, Schade D.. (2022) High-Throughput Screening Platform in Postnatal Heart Cells and Chemical Probe Toolbox to Assess Cardiomyocyte Proliferation., 65 (2.0): [PMID:34818008] [10.1021/acs.jmedchem.1c01173] |
Source
Source(1):