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ID: ALA1081243
Max Phase: Preclinical
Molecular Formula: C14H17ClN4O3
Molecular Weight: 288.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCN.Cl
Standard InChI: InChI=1S/C14H16N4O3.ClH/c1-18-13(19)10(17-14(18)16-5-4-15)6-9-2-3-11-12(7-9)21-8-20-11;/h2-3,6-7H,4-5,8,15H2,1H3,(H,16,17);1H/b10-6-;
Standard InChI Key: RKFPRUVXFJLWFY-OTUCAILMSA-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: 288.31 | Molecular Weight (Monoisotopic): 288.1222 | AlogP: 0.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.76 | CX LogP: 0.07 | CX LogD: -0.44 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -0.34 |
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):