| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4761087
Max Phase: Preclinical
Molecular Formula: C29H24F6N2O7S
Molecular Weight: 658.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(F)c(N(Cc2ccc(C3CCOCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
Standard InChI: InChI=1S/C29H24F6N2O7S/c30-18-11-17(29(40)41)21(38)12-20(18)36(13-14-1-3-15(4-2-14)16-6-9-44-10-7-16)28(39)19-5-8-37(19)45(42,43)27-25(34)23(32)22(31)24(33)26(27)35/h1-4,11-12,16,19,38H,5-10,13H2,(H,40,41)/t19-/m1/s1
Standard InChI Key: KOKRGBJLKIGARP-LJQANCHMSA-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: 658.57 | Molecular Weight (Monoisotopic): 658.1208 | AlogP: 4.82 | #Rotatable Bonds: 8 |
| Polar Surface Area: 124.45 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.53 | CX Basic pKa: | CX LogP: 4.91 | CX LogD: 1.40 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.20 | Np Likeness Score: -0.91 |
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):