| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3716416
Max Phase: Preclinical
Molecular Formula: C25H23F3N2O2
Molecular Weight: 440.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(-c2ccc(C(=O)NCC(=O)NCc3ccccc3C(F)(F)F)cc2)cc1
Standard InChI: InChI=1S/C25H23F3N2O2/c1-2-17-7-9-18(10-8-17)19-11-13-20(14-12-19)24(32)30-16-23(31)29-15-21-5-3-4-6-22(21)25(26,27)28/h3-14H,2,15-16H2,1H3,(H,29,31)(H,30,32)
Standard InChI Key: IWFBETHWIWFHFI-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: 440.47 | Molecular Weight (Monoisotopic): 440.1712 | AlogP: 4.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.15 | CX LogD: 5.15 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -1.33 |
References
| 1. (2007) Tao Kinase Modulators And Method Of Use, |
Source
Source(1):