| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2204366
Max Phase: Preclinical
Molecular Formula: C27H28N4O2S
Molecular Weight: 472.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H](C)NC(=O)c1cc(-c2cc3ccccc3s2)cc(C(=O)NCCc2ccccn2)n1
Standard InChI: InChI=1S/C27H28N4O2S/c1-17(2)18(3)30-27(33)23-15-20(25-16-19-8-4-5-10-24(19)34-25)14-22(31-23)26(32)29-13-11-21-9-6-7-12-28-21/h4-10,12,14-18H,11,13H2,1-3H3,(H,29,32)(H,30,33)/t18-/m1/s1
Standard InChI Key: UAXRKPNQPBCKPS-GOSISDBHSA-N
Associated Targets(Human)
STAT6 Tchem Signal transducer and activator of transcription 6 (445 Activities)
JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Stat6 Signal transducer and transcription activator 6 (17 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: 472.61 | Molecular Weight (Monoisotopic): 472.1933 | AlogP: 5.11 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.98 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.99 | CX Basic pKa: 4.55 | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -1.46 |
References
| 1. Zhou L, Kawate T, Liu X, Kim YB, Zhao Y, Feng G, Banerji J, Nash H, Whitehurst C, Jindal S, Siddiqui A, Seed B, Wolfe JL.. (2012) STAT6 phosphorylation inhibitors block eotaxin-3 secretion in bronchial epithelial cells., 20 (2): [PMID:22217933] [10.1016/j.bmc.2011.12.006] |
Source
Source(1):