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ID: ALA524174
Max Phase: Preclinical
Molecular Formula: C21H25FN4OS
Molecular Weight: 400.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C(C)Nc1cc(-c2[nH]c(SCCO)nc2-c2ccc(F)cc2)ccn1
Standard InChI: InChI=1S/C21H25FN4OS/c1-13(2)14(3)24-18-12-16(8-9-23-18)20-19(15-4-6-17(22)7-5-15)25-21(26-20)28-11-10-27/h4-9,12-14,27H,10-11H2,1-3H3,(H,23,24)(H,25,26)
Standard InChI Key: WWSBAAXRYHTMOX-UHFFFAOYSA-N
Associated Targets(Human)
MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
Blood (2950 Activities)
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MAPK10 Tchem c-Jun N-terminal kinase 3 (3396 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: 400.52 | Molecular Weight (Monoisotopic): 400.1733 | AlogP: 4.82 | #Rotatable Bonds: 8 |
| Polar Surface Area: 73.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.92 | CX Basic pKa: 6.36 | CX LogP: 4.47 | CX LogD: 4.43 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -1.32 |
References
| 1. Pierre Koch, Christiane Bäuerlein, Hartmut Jank, Stefan Laufer.. (2008) Targeting the ribose and phosphate binding site of p38 mitogen-activated protein (MAP) kinase: synthesis and biological testing of 2-alkylsulfanyl-, 4(5)-aryl-, 5(4)-heteroaryl-substituted imidazoles., 51 (18): [PMID:18763757] [10.1021/jm800373t] |
| 2. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
Source
Source(1):