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ID: ALA1080583
Max Phase: Preclinical
Molecular Formula: C23H27N7O
Molecular Weight: 417.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
Standard InChI: InChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-9-7-8-16(12-18)19-10-5-6-11-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)
Standard InChI Key: LWANFAFTTOKZAX-UHFFFAOYSA-N
Associated Targets(Human)
Casein kinase I alpha 2581 Activities
Cyclin-dependent kinase 5 3021 Activities
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Cyclin-dependent kinase 1 3927 Activities
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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: 417.52 | Molecular Weight (Monoisotopic): 417.2277 | AlogP: 4.40 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.78 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.99 | CX Basic pKa: 4.51 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -1.10 |
References
| 1. Morphy R.. (2010) Selectively nonselective kinase inhibition: striking the right balance., 53 (4): [PMID:20166671] [10.1021/jm901132v] |
Source
Source(1):