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ID: ALA3673985
Max Phase: Preclinical
Molecular Formula: C20H20F3N3O2
Molecular Weight: 391.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C(F)(F)F)c21
Standard InChI: InChI=1S/C20H20F3N3O2/c1-19(2)8-11-15(12(27)9-19)14(10-6-4-5-7-13(10)28-3)16-17(20(21,22)23)25-26-18(16)24-11/h4-7,14H,8-9H2,1-3H3,(H2,24,25,26)
Standard InChI Key: YWMJEKUKEKXNSA-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 5 3021 Activities
Glycogen synthase kinase-3 beta 11785 Activities
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Glycogen synthase kinase-3 alpha 3764 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: 391.39 | Molecular Weight (Monoisotopic): 391.1508 | AlogP: 4.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.82 | CX Basic pKa: 2.49 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.78 | Np Likeness Score: -0.70 |
References
| 1. (2015) Kinase inhibitors and methods of use thereof, |
Source
Source(1):