| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3717846
Max Phase: Preclinical
Molecular Formula: C25H23N5O4S
Molecular Weight: 489.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(NC(=O)CNC(=O)CC(NC(=O)c3ccccc3)c3ccccc3)sc2n1
Standard InChI: InChI=1S/C25H23N5O4S/c1-34-22-13-12-18-24(30-22)35-25(28-18)29-21(32)15-26-20(31)14-19(16-8-4-2-5-9-16)27-23(33)17-10-6-3-7-11-17/h2-13,19H,14-15H2,1H3,(H,26,31)(H,27,33)(H,28,29,32)
Standard InChI Key: UOKMLEVMPVWQRW-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: 489.56 | Molecular Weight (Monoisotopic): 489.1471 | AlogP: 3.32 | #Rotatable Bonds: 9 |
| Polar Surface Area: 122.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.77 | CX Basic pKa: | CX LogP: 3.29 | CX LogD: 3.14 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.33 | Np Likeness Score: -1.58 |
References
| 1. (2007) Tao Kinase Modulators And Method Of Use, |
Source
Source(1):