| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3717117
Max Phase: Preclinical
Molecular Formula: C28H29N3O3
Molecular Weight: 455.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC(=O)NC1CCCc2ccccc21
Standard InChI: InChI=1S/C28H29N3O3/c32-26(29-19-27(33)30-24-17-9-15-20-10-7-8-16-23(20)24)18-25(21-11-3-1-4-12-21)31-28(34)22-13-5-2-6-14-22/h1-8,10-14,16,24-25H,9,15,17-19H2,(H,29,32)(H,30,33)(H,31,34)
Standard InChI Key: UBJQFSYLHHPXKB-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: 455.56 | Molecular Weight (Monoisotopic): 455.2209 | AlogP: 3.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.92 | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: -0.86 |
References
| 1. (2007) Tao Kinase Modulators And Method Of Use, |
Source
Source(1):