| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3717424
Max Phase: Preclinical
Molecular Formula: C25H22N4O4S
Molecular Weight: 474.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC(=O)Nc1nc2ccc(O)cc2s1
Standard InChI: InChI=1S/C25H22N4O4S/c30-18-11-12-19-21(13-18)34-25(28-19)29-23(32)15-26-22(31)14-20(16-7-3-1-4-8-16)27-24(33)17-9-5-2-6-10-17/h1-13,20,30H,14-15H2,(H,26,31)(H,27,33)(H,28,29,32)
Standard InChI Key: JLWAPCVOOMQYLJ-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: 474.54 | Molecular Weight (Monoisotopic): 474.1362 | AlogP: 3.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 120.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.76 | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 3.25 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.31 | Np Likeness Score: -1.45 |
References
| 1. (2007) Tao Kinase Modulators And Method Of Use, |
Source
Source(1):