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ID: ALA4238053
Max Phase: Preclinical
Molecular Formula: C20H23N3O4S
Molecular Weight: 401.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)N(C)CCN2S(=O)(=O)c1ccc(N2CCCC2=O)cc1
Standard InChI: InChI=1S/C20H23N3O4S/c1-21-12-13-23(18-10-7-16(27-2)14-19(18)21)28(25,26)17-8-5-15(6-9-17)22-11-3-4-20(22)24/h5-10,14H,3-4,11-13H2,1-2H3
Standard InChI Key: YYMWCJPHUCQEOG-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
MDA-MB-231 (73002 Activities)
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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: 401.49 | Molecular Weight (Monoisotopic): 401.1409 | AlogP: 2.47 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.22 | CX LogP: 1.79 | CX LogD: 1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.79 | Np Likeness Score: -1.42 |
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):