| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3717276
Max Phase: Preclinical
Molecular Formula: C22H22N4O3S
Molecular Weight: 422.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1csc(NC(=O)CNC(=O)CC(NC(=O)c2ccccc2)c2ccccc2)n1
Standard InChI: InChI=1S/C22H22N4O3S/c1-15-14-30-22(24-15)26-20(28)13-23-19(27)12-18(16-8-4-2-5-9-16)25-21(29)17-10-6-3-7-11-17/h2-11,14,18H,12-13H2,1H3,(H,23,27)(H,25,29)(H,24,26,28)
Standard InChI Key: WGAMINFNSJCBKF-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: 422.51 | Molecular Weight (Monoisotopic): 422.1413 | AlogP: 3.07 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.81 | CX Basic pKa: | CX LogP: 2.35 | CX LogD: 2.22 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.77 |
References
| 1. (2007) Tao Kinase Modulators And Method Of Use, |
Source
Source(1):