| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4760561
Max Phase: Preclinical
Molecular Formula: C30H26F6N2O5S
Molecular Weight: 640.60
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)c(F)c1
Standard InChI: InChI=1S/C30H26F6N2O5S/c31-20-14-19(30(40)41)10-11-21(20)37(15-16-6-8-18(9-7-16)17-4-2-1-3-5-17)29(39)22-12-13-38(22)44(42,43)28-26(35)24(33)23(32)25(34)27(28)36/h6-11,14,17,22H,1-5,12-13,15H2,(H,40,41)/t22-/m1/s1
Standard InChI Key: KJBQAYDICLLOHW-JOCHJYFZSA-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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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
| 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 |
|---|
Properties
| Molecular Weight: 640.60 | Molecular Weight (Monoisotopic): 640.1467 | AlogP: 6.26 | #Rotatable Bonds: 8 |
| Polar Surface Area: 94.99 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 6.26 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.18 | Np Likeness Score: -1.07 |
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):