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ID: ALA4865531
Max Phase: Preclinical
Molecular Formula: C20H21ClN2O7S
Molecular Weight: 468.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C(C)C(=O)NS(=O)(=O)c1cc(C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1Cl
Standard InChI: InChI=1S/C20H21ClN2O7S/c1-11(2)19(24)23-31(26,27)17-8-12(6-7-14(17)21)20(25)22-13-9-15(28-3)18(30-5)16(10-13)29-4/h6-10H,1H2,2-5H3,(H,22,25)(H,23,24)
Standard InChI Key: BPEAAULOPFCEKB-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: 468.92 | Molecular Weight (Monoisotopic): 468.0758 | AlogP: 3.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 120.03 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.30 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: -1.12 |
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):