| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1076139
Max Phase: Preclinical
Molecular Formula: C21H21ClN4O3
Molecular Weight: 412.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCNCc1ccc(Cl)cc1
Standard InChI: InChI=1S/C21H21ClN4O3/c1-26-20(27)17(10-15-4-7-18-19(11-15)29-13-28-18)25-21(26)24-9-8-23-12-14-2-5-16(22)6-3-14/h2-7,10-11,23H,8-9,12-13H2,1H3,(H,24,25)/b17-10-
Standard InChI Key: NEFDGBYIVWXVMI-YVLHZVERSA-N
Associated Targets(Human)
Casein kinase I isoform alpha/subunit beta 18 Activities
Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glycogen synthase kinase-3 736 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 412.88 | Molecular Weight (Monoisotopic): 412.1302 | AlogP: 2.62 | #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: 7.53 | CX LogP: 2.84 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -0.74 |
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):