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ID: ALA3716742
Max Phase: Preclinical
Molecular Formula: C21H20N4O3S
Molecular Weight: 408.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(NC(=O)c1ccccc1)c1ccccc1)NCC(=O)Nc1nccs1
Standard InChI: InChI=1S/C21H20N4O3S/c26-18(23-14-19(27)25-21-22-11-12-29-21)13-17(15-7-3-1-4-8-15)24-20(28)16-9-5-2-6-10-16/h1-12,17H,13-14H2,(H,23,26)(H,24,28)(H,22,25,27)
Standard InChI Key: BLXRLDWQFVTLLB-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase TAO1 2019 Activities
Serine/threonine-protein kinase TAO3 1005 Activities
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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: 408.48 | Molecular Weight (Monoisotopic): 408.1256 | AlogP: 2.76 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.19 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.81 | CX Basic pKa: | CX LogP: 2.22 | CX LogD: 2.09 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.62 |
References
| 1. (2007) Tao Kinase Modulators And Method Of Use, |
Source
Source(1):