| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4780608
Max Phase: Preclinical
Molecular Formula: C28H25F5N4O5S
Molecular Weight: 624.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cn1
Standard InChI: InChI=1S/C28H25F5N4O5S/c29-21-22(30)24(32)26(25(33)23(21)31)43(41,42)37-11-10-20(37)27(38)36(18-8-9-19(28(39)40)35-13-18)14-17-7-6-16(12-34-17)15-4-2-1-3-5-15/h6-9,12-13,15,20H,1-5,10-11,14H2,(H,39,40)/t20-/m1/s1
Standard InChI Key: PDUYXHAKBPQUGI-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: 624.59 | Molecular Weight (Monoisotopic): 624.1466 | AlogP: 4.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 120.77 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.05 | CX Basic pKa: 5.21 | CX LogP: 2.61 | CX LogD: 0.95 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.21 | Np Likeness Score: -1.06 |
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):