| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3715338
Max Phase: Preclinical
Molecular Formula: C20H20N4O4S
Molecular Weight: 412.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc(NC(=O)CNC(=O)CCNC(=O)c3ccccc3)sc2c1
Standard InChI: InChI=1S/C20H20N4O4S/c1-28-14-7-8-15-16(11-14)29-20(23-15)24-18(26)12-22-17(25)9-10-21-19(27)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,21,27)(H,22,25)(H,23,24,26)
Standard InChI Key: LHPJZODIZZHUCK-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: 412.47 | Molecular Weight (Monoisotopic): 412.1205 | AlogP: 2.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 109.42 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.77 | CX Basic pKa: | CX LogP: 1.76 | CX LogD: 1.61 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -2.03 |
References
| 1. (2007) Tao Kinase Modulators And Method Of Use, |
Source
Source(1):