| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4784885
Max Phase: Preclinical
Molecular Formula: C29H25F6N3O5S
Molecular Weight: 641.59
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)cc1F
Standard InChI: InChI=1S/C29H25F6N3O5S/c30-20-12-18(8-9-19(20)29(40)41)37(14-17-7-6-16(13-36-17)15-4-2-1-3-5-15)28(39)21-10-11-38(21)44(42,43)27-25(34)23(32)22(31)24(33)26(27)35/h6-9,12-13,15,21H,1-5,10-11,14H2,(H,40,41)/t21-/m1/s1
Standard InChI Key: RCMUOXFCDPVCSI-OAQYLSRUSA-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: 641.59 | Molecular Weight (Monoisotopic): 641.1419 | AlogP: 5.66 | #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: 3.34 | CX Basic pKa: 4.53 | CX LogP: 3.93 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.19 | Np Likeness Score: -1.12 |
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):