| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3358605
Max Phase: Preclinical
Molecular Formula: C23H17F5N2O6S
Molecular Weight: 544.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CC(=O)N(Cc1ccccc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
Standard InChI: InChI=1S/C23H17F5N2O6S/c1-29(37(35,36)22-20(27)18(25)17(24)19(26)21(22)28)11-16(32)30(10-12-5-3-2-4-6-12)13-7-8-14(23(33)34)15(31)9-13/h2-9,31H,10-11H2,1H3,(H,33,34)
Standard InChI Key: NQKGDGRWBLCYDF-UHFFFAOYSA-N
Associated Targets(Human)
Signal transducer and activator of transcription 5B 90 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 544.45 | Molecular Weight (Monoisotopic): 544.0727 | AlogP: 3.64 | #Rotatable Bonds: 8 |
| Polar Surface Area: 115.22 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.85 | CX Basic pKa: | CX LogP: 4.24 | CX LogD: 0.76 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.25 | Np Likeness Score: -1.18 |
References
| 1. Cumaraswamy AA, Lewis AM, Geletu M, Todic A, Diaz DB, Cheng XR, Brown CE, Laister RC, Muench D, Kerman K, Grimes HL, Minden MD, Gunning PT.. (2014) Nanomolar-Potency Small Molecule Inhibitor of STAT5 Protein., 5 (11): [PMID:25419444] [10.1021/ml500165r] |
Source
Source(1):