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ID: ALA4240141
Max Phase: Preclinical
Molecular Formula: C18H20N4O2S
Molecular Weight: 356.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(S(=O)(=O)c2ccc(N3CCC=N3)cc2)c2ccccc21
Standard InChI: InChI=1S/C18H20N4O2S/c1-20-13-14-22(18-6-3-2-5-17(18)20)25(23,24)16-9-7-15(8-10-16)21-12-4-11-19-21/h2-3,5-11H,4,12-14H2,1H3
Standard InChI Key: GJESZOSTILOBLJ-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: 356.45 | Molecular Weight (Monoisotopic): 356.1307 | AlogP: 2.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.22 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.45 | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: -1.22 |
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):