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ID: ALA4865616
Max Phase: Preclinical
Molecular Formula: C23H20ClN3O9S
Molecular Weight: 549.95
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc(OC)c1OC
Standard InChI: InChI=1S/C23H20ClN3O9S/c1-34-18-11-15(12-19(35-2)21(18)36-3)25-22(28)14-7-8-17(24)20(10-14)37(32,33)26-23(29)13-5-4-6-16(9-13)27(30)31/h4-12H,1-3H3,(H,25,28)(H,26,29)
Standard InChI Key: YDZKBVIEHIFTEP-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: 549.95 | Molecular Weight (Monoisotopic): 549.0609 | AlogP: 3.65 | #Rotatable Bonds: 9 |
| Polar Surface Area: 163.17 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.21 | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 2.64 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.30 | Np Likeness Score: -1.45 |
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):