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ID: ALA1082135
Max Phase: Preclinical
Molecular Formula: C21H22N4O3
Molecular Weight: 378.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccccc1
Standard InChI: InChI=1S/C21H22N4O3/c1-25-20(26)17(11-16-7-8-18-19(12-16)28-14-27-18)24-21(25)23-10-9-22-13-15-5-3-2-4-6-15/h2-8,11-12,22H,9-10,13-14H2,1H3,(H,23,24)/b17-11-
Standard InChI Key: QHBYZNVTKTTXMS-BOPFTXTBSA-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: 378.43 | Molecular Weight (Monoisotopic): 378.1692 | AlogP: 1.96 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.19 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.68 | CX LogP: 2.23 | CX LogD: 1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -0.57 |
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):