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ID: ALA4550547
Max Phase: Preclinical
Molecular Formula: C25H22N2O4S
Molecular Weight: 446.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCC1COc2ccccc2O1)c1ccc2c(c1)C(=O)N(CC1=CC=CC1)C(=S)C2
Standard InChI: InChI=1S/C25H22N2O4S/c28-24(26-13-19-15-30-21-7-3-4-8-22(21)31-19)18-10-9-17-12-23(32)27(25(29)20(17)11-18)14-16-5-1-2-6-16/h1-5,7-11,19H,6,12-15H2,(H,26,28)
Standard InChI Key: WSHGYSCRZLGAQY-UHFFFAOYSA-N
Associated Targets(Human)
Serine/threonine-protein kinase TAO2 964 Activities
Mitogen-activated protein kinase kinase kinase 5 1965 Activities
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MAP kinase p38 1586 Activities
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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 |
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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: 446.53 | Molecular Weight (Monoisotopic): 446.1300 | AlogP: 3.47 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.03 | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.71 | Np Likeness Score: -0.35 |
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):