| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4850373
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/c1-5-6-18(24)23-31(26,27)17-9-12(7-8-14(17)21)20(25)22-13-10-15(28-2)19(30-4)16(11-13)29-3/h5-11H,1-4H3,(H,22,25)(H,23,24)/b6-5+
Standard InChI Key: BTGPHYIAALSSGZ-AATRIKPKSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SW480 6023 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
L3.6pl 223 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 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: 3.34 | CX Basic pKa: | CX LogP: 2.93 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: -1.09 |
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):