ID: ALA4553729
Chembl Id: CHEMBL4553729
PubChem CID: 155060608
Max Phase: Preclinical
Molecular Formula: C17H12Cl2N2O4S
Molecular Weight: 411.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(c1ccc([N+](=O)[O-])c2ccccc12)S(=O)(=O)c1cc(Cl)ccc1Cl
Standard InChI: InChI=1S/C17H12Cl2N2O4S/c1-20(26(24,25)17-10-11(18)6-7-14(17)19)15-8-9-16(21(22)23)13-5-3-2-4-12(13)15/h2-10H,1H3
Standard InChI Key: UDBYLJGTZRFVQD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 411.27 | Molecular Weight (Monoisotopic): 409.9895 | AlogP: 4.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.52 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.82 | CX LogD: 4.82 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: -1.81 |
| 1. Zhang W, Sviripa VM, Kril LM, Yu T, Xie Y, Hubbard WB, Sullivan PG, Chen X, Zhan CG, Yang-Hartwich Y, Evers BM, Spear BT, Gedaly R, Watt DS, Liu C.. (2019) An Underlying Mechanism of Dual Wnt Inhibition and AMPK Activation: Mitochondrial Uncouplers Masquerading as Wnt Inhibitors., 62 (24): [PMID:31774672] [10.1021/acs.jmedchem.9b01685] |
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