| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3717643
Max Phase: Preclinical
Molecular Formula: C31H35N3O4
Molecular Weight: 513.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(-c2ccc(C(=O)NCC(=O)NC3CN(C(=O)OC(C)(C)C)Cc4ccccc43)cc2)cc1
Standard InChI: InChI=1S/C31H35N3O4/c1-5-21-10-12-22(13-11-21)23-14-16-24(17-15-23)29(36)32-18-28(35)33-27-20-34(30(37)38-31(2,3)4)19-25-8-6-7-9-26(25)27/h6-17,27H,5,18-20H2,1-4H3,(H,32,36)(H,33,35)
Standard InChI Key: AZTMCOHKAHMWOU-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: 513.64 | Molecular Weight (Monoisotopic): 513.2628 | AlogP: 5.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.10 | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.47 | Np Likeness Score: -1.00 |
References
| 1. (2007) Tao Kinase Modulators And Method Of Use, |
Source
Source(1):