| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787762
Max Phase: Preclinical
Molecular Formula: C28H23F6N3O5S
Molecular Weight: 627.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(N(Cc2ccc(C3CCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
Standard InChI: InChI=1S/C28H23F6N3O5S/c29-18-11-15(28(39)40)6-8-19(18)36(13-17-7-5-16(12-35-17)14-3-1-2-4-14)27(38)20-9-10-37(20)43(41,42)26-24(33)22(31)21(30)23(32)25(26)34/h5-8,11-12,14,20H,1-4,9-10,13H2,(H,39,40)/t20-/m1/s1
Standard InChI Key: MEFUMRUHQJNOAP-HXUWFJFHSA-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: 627.56 | Molecular Weight (Monoisotopic): 627.1263 | AlogP: 5.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 107.88 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.76 | CX Basic pKa: 4.59 | CX LogP: 3.76 | CX LogD: 1.46 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.21 | Np Likeness Score: -1.11 |
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):