| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2297165
Max Phase: Preclinical
Molecular Formula: C21H23N5O3
Molecular Weight: 393.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(Cc1cn2ccccc2n1)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
Standard InChI: InChI=1S/C21H23N5O3/c1-4-25(11-14-12-26-8-6-5-7-20(26)22-14)13-19-23-16-10-18(29-3)17(28-2)9-15(16)21(27)24-19/h5-10,12H,4,11,13H2,1-3H3,(H,23,24,27)
Standard InChI Key: SPZPTJAXGLPDKQ-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 5 3021 Activities
Glycogen synthase kinase-3 beta 11785 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: 393.45 | Molecular Weight (Monoisotopic): 393.1801 | AlogP: 2.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 84.75 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.67 | CX Basic pKa: 5.85 | CX LogP: 1.30 | CX LogD: 1.29 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.94 |
References
| 1. Agrawal R, Jain P, Dikshit SN, Bahare RS, Ganguly S. (2013) Ligand-based pharmacophore detection, screening of potential pharmacophore and docking studies, to get effective glycogen synthase kinase inhibitors, 22 (11): [10.1007/s00044-013-0547-y] |
Source
Source(1):