| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3719243
Max Phase: Preclinical
Molecular Formula: C21H22N4O4S
Molecular Weight: 426.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(NC(=O)CNC(=O)CC(NC(C)=O)c3ccccc3)sc2c1
Standard InChI: InChI=1S/C21H22N4O4S/c1-13(26)23-17(14-6-4-3-5-7-14)11-19(27)22-12-20(28)25-21-24-16-9-8-15(29-2)10-18(16)30-21/h3-10,17H,11-12H2,1-2H3,(H,22,27)(H,23,26)(H,24,25,28)
Standard InChI Key: FJFUILHLULVORF-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase TAO1 2019 Activities
Serine/threonine-protein kinase TAO3 1005 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 426.50 | Molecular Weight (Monoisotopic): 426.1362 | AlogP: 2.63 | #Rotatable Bonds: 8 |
| Polar Surface Area: 109.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.77 | CX Basic pKa: | CX LogP: 1.69 | CX LogD: 1.54 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.79 |
References
| 1. (2007) Tao Kinase Modulators And Method Of Use, |
Source
Source(1):