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ID: ALA5282194
Max Phase: Preclinical
Molecular Formula: C22H21F3N6O2
Molecular Weight: 458.44
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(Nc3nccc(-c4cccc([N+](=O)[O-])c4)n3)cc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C22H21F3N6O2/c1-29-9-11-30(12-10-29)20-6-5-16(14-18(20)22(23,24)25)27-21-26-8-7-19(28-21)15-3-2-4-17(13-15)31(32)33/h2-8,13-14H,9-12H2,1H3,(H,26,27,28)
Standard InChI Key: QZAFKCISRNOJGA-UHFFFAOYSA-N
Associated Targets(Human)
CDK2 Tchem Cyclin-dependent kinase 2/cyclin A (2220 Activities)
CDK4 Tclin CDK4/Cyclin D3 (681 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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THP-1 (11052 Activities)
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Associated Targets(non-human)
pknB Serine/threonine-protein kinase pknB (356 Activities)
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Mycobacterium tuberculosis (203094 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: 458.44 | Molecular Weight (Monoisotopic): 458.1678 | AlogP: 4.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.43 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.66 | CX LogP: 4.97 | CX LogD: 4.52 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.79 |
References
| 1. Wlodarchak N, Feltenberger JB, Ye Z, Beczkiewicz J, Procknow R, Yan G, King TM, Golden JE, Striker R.. (2021) Engineering Selectivity for Reduced Toxicity of Bacterial Kinase Inhibitors Using Structure-Guided Medicinal Chemistry., 12 (2.0): [PMID:35035774] [10.1021/acsmedchemlett.0c00580] |
Source
Source(1):