| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4796668
Max Phase: Preclinical
Molecular Formula: C27H22F6N2O6S
Molecular Weight: 616.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(CN(C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2cc(O)c(C(=O)O)cc2F)cc1
Standard InChI: InChI=1S/C27H22F6N2O6S/c1-12(2)14-5-3-13(4-6-14)11-34(18-10-19(36)15(27(38)39)9-16(18)28)26(37)17-7-8-35(17)42(40,41)25-23(32)21(30)20(29)22(31)24(25)33/h3-6,9-10,12,17,36H,7-8,11H2,1-2H3,(H,38,39)/t17-/m1/s1
Standard InChI Key: SELLKXQAKJSBIR-QGZVFWFLSA-N
Associated Targets(non-human)
Signal transducer and activator of transcription 3 376 Activities
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: 616.54 | Molecular Weight (Monoisotopic): 616.1103 | AlogP: 5.04 | #Rotatable Bonds: 8 |
| 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: 2.53 | CX Basic pKa: | CX LogP: 5.73 | CX LogD: 2.22 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.21 | Np Likeness Score: -0.97 |
References
| 1. Brotherton-Pleiss C,Yue P,Zhu Y,Nakamura K,Chen W,Fu W,Kubota C,Chen J,Alonso-Valenteen F,Mikhael S,Medina-Kauwe L,Tius MA,Lopez-Tapia F,Turkson J. (2021) Discovery of Novel Azetidine Amides as Potent Small-Molecule STAT3 Inhibitors., 64 (1.0): [PMID:33352047] [10.1021/acs.jmedchem.0c01705] |
Source
Source(1):