| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1081737
Max Phase: Preclinical
Molecular Formula: C21H19N5O5
Molecular Weight: 421.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCC/N=C/c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C21H19N5O5/c1-25-20(27)17(10-15-4-7-18-19(11-15)31-13-30-18)24-21(25)23-9-8-22-12-14-2-5-16(6-3-14)26(28)29/h2-7,10-12H,8-9,13H2,1H3,(H,23,24)/b17-10-,22-12+
Standard InChI Key: GCALWFPYGHRAMO-AUQONHRFSA-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: 421.41 | Molecular Weight (Monoisotopic): 421.1386 | AlogP: 2.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 118.66 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.64 | CX LogP: 2.56 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.25 | Np Likeness Score: -0.83 |
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):