| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3719083
Max Phase: Preclinical
Molecular Formula: C23H19N3O3S
Molecular Weight: 417.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(NC(=O)c1ccccc1)c1ccccc1)Nc1nc2ccc(O)cc2s1
Standard InChI: InChI=1S/C23H19N3O3S/c27-17-11-12-18-20(13-17)30-23(25-18)26-21(28)14-19(15-7-3-1-4-8-15)24-22(29)16-9-5-2-6-10-16/h1-13,19,27H,14H2,(H,24,29)(H,25,26,28)
Standard InChI Key: LFLCPJKSGMGJCU-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: 417.49 | Molecular Weight (Monoisotopic): 417.1147 | AlogP: 4.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.90 | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.39 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -1.41 |
References
| 1. (2007) Tao Kinase Modulators And Method Of Use, |
Source
Source(1):