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ID: ALA4248974
Max Phase: Preclinical
Molecular Formula: C19H21N3O3S
Molecular Weight: 371.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c2ccccc21
Standard InChI: InChI=1S/C19H21N3O3S/c1-20-13-14-22(18-6-3-2-5-17(18)20)26(24,25)16-10-8-15(9-11-16)21-12-4-7-19(21)23/h2-3,5-6,8-11H,4,7,12-14H2,1H3
Standard InChI Key: HKMFKYDGIJGBER-UHFFFAOYSA-N
Associated Targets(Human)
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
MCF7 (126967 Activities)
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MDA-MB-231 (73002 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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SW480 (6023 Activities)
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HCT-116 (91556 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Rattus norvegicus (775804 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: 371.46 | Molecular Weight (Monoisotopic): 371.1304 | AlogP: 2.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.21 | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.83 | Np Likeness Score: -1.48 |
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] |
| 2. Phull MS, Jadav SS, Gundla R, Mainkar PS.. (2021) A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors., 212 [PMID:33445154] [10.1016/j.ejmech.2020.113149] |
Source
Source(1):