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ID: ALA1081014
Max Phase: Preclinical
Molecular Formula: C24H26N4O6
Molecular Weight: 466.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=N/CCNC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc(OC)c1OC
Standard InChI: InChI=1S/C24H26N4O6/c1-28-23(29)17(9-15-5-6-18-19(10-15)34-14-33-18)27-24(28)26-8-7-25-13-16-11-20(30-2)22(32-4)21(12-16)31-3/h5-6,9-13H,7-8,14H2,1-4H3,(H,26,27)/b17-9-,25-13+
Standard InChI Key: DFAOFJULTLAWFO-YDNJPRRHSA-N
Associated Targets(Human)
Casein kinase I isoform alpha/subunit beta 18 Activities
Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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Glycogen synthase kinase-3 736 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: 466.49 | Molecular Weight (Monoisotopic): 466.1852 | AlogP: 2.32 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.21 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.05 | CX LogP: 2.15 | CX LogD: 2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: -0.31 |
References
| 1. Debdab M, Renault S, Lozach O, Meijer L, Paquin L, Carreaux F, Bazureau JP.. (2010) Synthesis and preliminary biological evaluation of new derivatives of the marine alkaloid leucettamine B as kinase inhibitors., 45 (2): [PMID:19879673] [10.1016/j.ejmech.2009.10.009] |
Source
Source(1):