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ID: ALA426183
Max Phase: Preclinical
Molecular Formula: C20H21FN4O2S
Molecular Weight: 400.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCn1c(SC)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1
Standard InChI: InChI=1S/C20H21FN4O2S/c1-13(26)23-17-12-15(8-9-22-17)19-18(14-4-6-16(21)7-5-14)24-20(28-3)25(19)10-11-27-2/h4-9,12H,10-11H2,1-3H3,(H,22,23,26)
Standard InChI Key: VNWXBCDASDHBCA-UHFFFAOYSA-N
Associated Targets(Human)
MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
Blood (2950 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 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: 400.48 | Molecular Weight (Monoisotopic): 400.1369 | AlogP: 4.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 4.00 | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -1.70 |
References
| 1. Laufer SA, Zimmermann W, Ruff KJ.. (2004) Tetrasubstituted imidazole inhibitors of cytokine release: probing substituents in the N-1 position., 47 (25): [PMID:15566301] [10.1021/jm0496584] |
| 2. Laufer S, Hauser D, Stegmiller T, Bracht C, Ruff K, Schattel V, Albrecht W, Koch P.. (2010) Tri- and tetrasubstituted imidazoles as p38α mitogen-activated protein kinase inhibitors., 20 (22): [PMID:20934337] [10.1016/j.bmcl.2010.09.012] |
| 3. 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):