| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4526718
Max Phase: Preclinical
Molecular Formula: C17H18N4OS2
Molecular Weight: 358.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1ccccc1Nc1ncc(-c2sc(NC(C)=O)nc2C)s1
Standard InChI: InChI=1S/C17H18N4OS2/c1-4-12-7-5-6-8-13(12)21-16-18-9-14(23-16)15-10(2)19-17(24-15)20-11(3)22/h5-9H,4H2,1-3H3,(H,18,21)(H,19,20,22)
Standard InChI Key: UBPDOZFRRFGWDD-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase TAO2 964 Activities
Associated Targets(non-human)
Serine/threonine-protein kinase TAO2 71 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: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 358.49 | Molecular Weight (Monoisotopic): 358.0922 | AlogP: 4.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.99 | CX Basic pKa: 2.50 | CX LogP: 4.07 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -1.71 |
References
| 1. Piala AT, Akella R, Potts MB, Dudics-Giagnocavo SA, He H, Wei S, White MA, Posner BA, Goldsmith EJ.. (2016) Discovery of novel TAOK2 inhibitor scaffolds from high-throughput screening., 26 (16): [PMID:27426302] [10.1016/j.bmcl.2016.07.016] |
Source
Source(1):