| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4246320
Max Phase: Preclinical
Molecular Formula: C20H22N2O3S
Molecular Weight: 370.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(N2CCCC2=O)cc1
Standard InChI: InChI=1S/C20H22N2O3S/c1-15-6-11-19-16(14-15)4-2-13-22(19)26(24,25)18-9-7-17(8-10-18)21-12-3-5-20(21)23/h6-11,14H,2-5,12-13H2,1H3
Standard InChI Key: DKEZGAARLIUVKG-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
MDA-MB-231 (73002 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 370.47 | Molecular Weight (Monoisotopic): 370.1351 | AlogP: 3.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.01 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.83 | Np Likeness Score: -1.82 |
References
| 1. Okolotowicz KJ, Dwyer M, Ryan D, Cheng J, Cashman EA, Moore S, Mercola M, Cashman JR.. (2018) Novel tertiary sulfonamides as potent anti-cancer agents., 26 (15): [PMID:30075999] [10.1016/j.bmc.2018.07.042] |
Source
Source(1):