| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795233
Max Phase: Preclinical
Molecular Formula: C28H25F5N4O6S
Molecular Weight: 640.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
Standard InChI: InChI=1S/C28H25F5N4O6S/c29-21-22(30)24(32)26(25(33)23(21)31)44(42,43)37-9-8-19(37)27(39)36(16-6-7-17(28(40)41)20(38)10-16)13-15-11-35-18(12-34-15)14-4-2-1-3-5-14/h6-7,10-12,14,19,38H,1-5,8-9,13H2,(H,40,41)/t19-/m1/s1
Standard InChI Key: GBMRIVDGHPQYSU-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: 640.59 | Molecular Weight (Monoisotopic): 640.1415 | AlogP: 4.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 141.00 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.87 | CX Basic pKa: 0.62 | CX LogP: 4.24 | CX LogD: 0.75 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | 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):