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ID: ALA4474903
Max Phase: Preclinical
Molecular Formula: C19H17FN4OS
Molecular Weight: 368.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
Standard InChI: InChI=1S/C19H17FN4OS/c1-26-19-23-16(11-4-6-14(20)7-5-11)17(24-19)13-8-9-21-15(10-13)22-18(25)12-2-3-12/h4-10,12H,2-3H2,1H3,(H,23,24)(H,21,22,25)
Standard InChI Key: URXYIEHEYCMTHH-UHFFFAOYSA-N
Associated Targets(Human)
MAPK14 Tchem MAP kinase p38 alpha (12866 Activities)
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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GSK3A Tclin Glycogen synthase kinase-3 alpha (3764 Activities)
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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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KCNH2 Tclin HERG (29587 Activities)
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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: 368.44 | Molecular Weight (Monoisotopic): 368.1107 | AlogP: 4.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.91 | CX Basic pKa: 4.24 | CX LogP: 4.30 | CX LogD: 4.30 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -1.79 |
References
| 1. Heider F, Ansideri F, Tesch R, Pantsar T, Haun U, Döring E, Kudolo M, Poso A, Albrecht W, Laufer SA, Koch P.. (2019) Pyridinylimidazoles as dual glycogen synthase kinase 3β/p38α mitogen-activated protein kinase inhibitors., 175 [PMID:31096153] [10.1016/j.ejmech.2019.04.035] |
Source
Source(1):