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ID: ALA187139
Max Phase: Preclinical
Molecular Formula: C19H15F3N6O2
Molecular Weight: 416.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Nc2nccc(-c3cnn4nc(OC)ccc34)n2)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C19H15F3N6O2/c1-29-13-8-11(19(20,21)22)7-12(9-13)25-18-23-6-5-15(26-18)14-10-24-28-16(14)3-4-17(27-28)30-2/h3-10H,1-2H3,(H,23,25,26)
Standard InChI Key: GJYVLTPTDBQQCY-UHFFFAOYSA-N
Associated Targets(Human)
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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CDK4 Tclin Cyclin-dependent kinase 4 (2749 Activities)
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U2OS (164939 Activities)
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HEK-293T (167025 Activities)
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Fibroblast (163371 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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BRPF1 Tchem Peregrin (2217 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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CLK1 Tchem Dual specificty protein kinase CLK1 (2189 Activities)
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CLK2 Tchem Dual specificity protein kinase CLK2 (3942 Activities)
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CLK4 Tchem Dual specificity protein kinase CLK4 (4053 Activities)
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MAPK15 Tchem Mitogen-activated protein kinase 15 (766 Activities)
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HIPK1 Tchem Homeodomain-interacting protein kinase 1 (1559 Activities)
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HIPK2 Tchem Homeodomain-interacting protein kinase 2 (1644 Activities)
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NEK7 Tchem Serine/threonine-protein kinase NEK7 (1804 Activities)
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PIP4K2B Tchem Phosphatidylinositol-5-phosphate 4-kinase type-2 beta (392 Activities)
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STK16 Tchem Serine/threonine-protein kinase 16 (910 Activities)
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CLK3 Tchem Dual specificity protein kinase CLK3 (2711 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: Yes | 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 |
|---|
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: 416.36 | Molecular Weight (Monoisotopic): 416.1209 | AlogP: 3.97 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.46 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 1.15 | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.67 |
References
| 1. Tavares FX, Boucheron JA, Dickerson SH, Griffin RJ, Preugschat F, Thomson SA, Wang TY, Zhou HQ.. (2004) N-Phenyl-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amines as potent and selective inhibitors of glycogen synthase kinase 3 with good cellular efficacy., 47 (19): [PMID:15341487] [10.1021/jm040063i] |
| 2. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
| 3. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 4. EUbOPEN. (2023) Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
| 5. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
| 6. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
| 7. Qin Z, Qin L, Feng X, Li Z, Bian J.. (2021) Development of Cdc2-like Kinase 2 Inhibitors: Achievements and Future Directions., 64 (18.0): [PMID:34519506] [10.1021/acs.jmedchem.1c00985] |
Source
Source(3):