| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4764704
Max Phase: Preclinical
Molecular Formula: C28H24F6N4O5S
Molecular Weight: 642.58
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)c(F)c1
Standard InChI: InChI=1S/C28H24F6N4O5S/c29-17-10-15(28(40)41)6-7-19(17)37(13-16-11-36-18(12-35-16)14-4-2-1-3-5-14)27(39)20-8-9-38(20)44(42,43)26-24(33)22(31)21(30)23(32)25(26)34/h6-7,10-12,14,20H,1-5,8-9,13H2,(H,40,41)/t20-/m1/s1
Standard InChI Key: GUVNZKCDEKRDJY-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: 642.58 | Molecular Weight (Monoisotopic): 642.1372 | AlogP: 5.05 | #Rotatable Bonds: 8 |
| Polar Surface Area: 120.77 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 0.65 | CX LogP: 4.03 | CX LogD: 0.79 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | 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):