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ID: ALA3673984
Max Phase: Preclinical
Molecular Formula: C20H23N3O2
Molecular Weight: 337.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2n[nH]c(C)c21
Standard InChI: InChI=1S/C20H23N3O2/c1-11-16-17(12-7-5-6-8-15(12)25-4)18-13(21-19(16)23-22-11)9-20(2,3)10-14(18)24/h5-8,17H,9-10H2,1-4H3,(H2,21,22,23)
Standard InChI Key: KYFJPYWXCUCRPE-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 5 3021 Activities
Glycogen synthase kinase-3 beta 11785 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: 337.42 | Molecular Weight (Monoisotopic): 337.1790 | AlogP: 3.93 | #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: 10.95 | CX Basic pKa: 3.44 | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -0.80 |
References
| 1. (2015) Kinase inhibitors and methods of use thereof, |
Source
Source(1):