| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4763364
Max Phase: Preclinical
Molecular Formula: C30H28F5N3O6S
Molecular Weight: 653.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)nc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
Standard InChI: InChI=1S/C30H28F5N3O6S/c1-44-30(41)19-9-8-18(13-22(19)39)37(15-16-7-10-20(36-14-16)17-5-3-2-4-6-17)29(40)21-11-12-38(21)45(42,43)28-26(34)24(32)23(31)25(33)27(28)35/h7-10,13-14,17,21,39H,2-6,11-12,15H2,1H3/t21-/m1/s1
Standard InChI Key: RYBCPRABHVSVDN-OAQYLSRUSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
Associated Targets(non-human)
Signal transducer and activator of transcription 3 376 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 653.63 | Molecular Weight (Monoisotopic): 653.1619 | AlogP: 5.31 | #Rotatable Bonds: 8 |
| Polar Surface Area: 117.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.37 | CX Basic pKa: 5.07 | CX LogP: 5.72 | CX LogD: 5.71 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.15 | Np Likeness Score: -1.02 |
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):