| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3715546
Max Phase: Preclinical
Molecular Formula: C25H22N4O3S
Molecular Weight: 458.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC(=O)Nc1nc2ccccc2s1
Standard InChI: InChI=1S/C25H22N4O3S/c30-22(26-16-23(31)29-25-28-19-13-7-8-14-21(19)33-25)15-20(17-9-3-1-4-10-17)27-24(32)18-11-5-2-6-12-18/h1-14,20H,15-16H2,(H,26,30)(H,27,32)(H,28,29,31)
Standard InChI Key: YYPDCTGQRPNJJQ-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: 458.54 | Molecular Weight (Monoisotopic): 458.1413 | AlogP: 3.91 | #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: 7.77 | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.55 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: -1.70 |
References
| 1. (2007) Tao Kinase Modulators And Method Of Use, |
Source
Source(1):