| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4746031
Max Phase: Preclinical
Molecular Formula: C30H27F5N2O6S
Molecular Weight: 638.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
Standard InChI: InChI=1S/C30H27F5N2O6S/c31-23-24(32)26(34)28(27(35)25(23)33)44(42,43)37-13-12-21(37)29(39)36(19-10-11-20(30(40)41)22(38)14-19)15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h6-11,14,17,21,38H,1-5,12-13,15H2,(H,40,41)/t21-/m1/s1
Standard InChI Key: AJNPQBGORGGVKZ-OAQYLSRUSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
MDA-MB-468 9477 Activities
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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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Signal transducer and activator of transcription 1/ 3 13 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Signal transducer and activator of transcription 1 63 Activities
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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 |
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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: 638.61 | Molecular Weight (Monoisotopic): 638.1510 | AlogP: 5.83 | #Rotatable Bonds: 8 |
| Polar Surface Area: 115.22 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.85 | CX Basic pKa: | CX LogP: 6.46 | CX LogD: 2.97 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.18 | Np Likeness Score: -0.92 |
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):