| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1829874
Max Phase: Preclinical
Molecular Formula: C29H31ClN2O6S
Molecular Weight: 571.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C29H31ClN2O6S/c1-31(39(37,38)25-14-11-23(30)12-15-25)19-28(34)32(24-13-16-26(29(35)36)27(33)17-24)18-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h7-17,21,33H,2-6,18-19H2,1H3,(H,35,36)
Standard InChI Key: FCKLOCAKFGXTQF-UHFFFAOYSA-N
Associated Targets(Human)
Signal transducer and activator of transcription 3 3313 Activities
Signal transducer and activator of transcription 5B 90 Activities
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Signal transducer and activator of transcription 1-alpha/beta 808 Activities
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Signal transducer and activator of transcription 5A 227 Activities
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Associated Targets(non-human)
Signal transducer and activator of transcription 3 376 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: 571.10 | Molecular Weight (Monoisotopic): 570.1591 | AlogP: 5.65 | #Rotatable Bonds: 9 |
| Polar Surface Area: 115.22 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.85 | CX Basic pKa: | CX LogP: 6.25 | CX LogD: 2.76 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.34 | Np Likeness Score: -1.27 |
References
| 1. Page BD, Fletcher S, Yue P, Li Z, Zhang X, Sharmeen S, Datti A, Wrana JL, Trudel S, Schimmer AD, Turkson J, Gunning PT.. (2011) Identification of a non-phosphorylated, cell permeable, small molecule ligand for the Stat3 SH2 domain., 21 (18): [PMID:21788134] [10.1016/j.bmcl.2011.06.056] |
| 2. Page BD, Khoury H, Laister RC, Fletcher S, Vellozo M, Manzoli A, Yue P, Turkson J, Minden MD, Gunning PT.. (2012) Small molecule STAT5-SH2 domain inhibitors exhibit potent antileukemia activity., 55 (3): [PMID:22148584] [10.1021/jm200720n] |
Source
Source(1):