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ID: ALA4849333
Max Phase: Preclinical
Molecular Formula: C24H23ClN2O8S
Molecular Weight: 534.97
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1C(=O)NS(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1Cl
Standard InChI: InChI=1S/C24H23ClN2O8S/c1-32-18-8-6-5-7-16(18)24(29)27-36(30,31)21-11-14(9-10-17(21)25)23(28)26-15-12-19(33-2)22(35-4)20(13-15)34-3/h5-13H,1-4H3,(H,26,28)(H,27,29)
Standard InChI Key: YMAHEYUBRGOHNV-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
HCT-116 91556 Activities
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SW480 6023 Activities
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L3.6pl 223 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: 534.97 | Molecular Weight (Monoisotopic): 534.0864 | AlogP: 3.75 | #Rotatable Bonds: 9 |
| Polar Surface Area: 129.26 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.14 | CX Basic pKa: | CX LogP: 3.49 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.42 | Np Likeness Score: -1.27 |
References
| 1. Wang X, Wu K, Fang L, Yang X, Zheng N, Du Z, Lu Y, Xie Z, Liu Z, Zuo Z, Ye F.. (2021) Discovery of N-substituted sulfamoylbenzamide derivatives as novel inhibitors of STAT3 signaling pathway based on Niclosamide., 218 [PMID:33774344] [10.1016/j.ejmech.2021.113362] |
Source
Source(1):