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ID: ALA2165774
Max Phase: Preclinical
Molecular Formula: C17H20ClN3O4S
Molecular Weight: 397.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(OS(=O)(=O)c2ccc(NC(=O)NCCCl)cc2)cc1
Standard InChI: InChI=1S/C17H20ClN3O4S/c1-21(2)14-5-7-15(8-6-14)25-26(23,24)16-9-3-13(4-10-16)20-17(22)19-12-11-18/h3-10H,11-12H2,1-2H3,(H2,19,20,22)
Standard InChI Key: OLEKDRCSRRNAPS-UHFFFAOYSA-N
Associated Targets(Human)
Jurkat 10389 Activities
MCF7 126967 Activities
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M21 1715 Activities
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HT-29 80576 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: 397.88 | Molecular Weight (Monoisotopic): 397.0863 | AlogP: 2.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.58 | CX Basic pKa: 3.95 | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -1.48 |
References
| 1. Turcotte V, Fortin S, Vevey F, Coulombe Y, Lacroix J, Côté MF, Masson JY, C-Gaudreault R.. (2012) Synthesis, biological evaluation, and structure-activity relationships of novel substituted N-phenyl ureidobenzenesulfonate derivatives blocking cell cycle progression in S-phase and inducing DNA double-strand breaks., 55 (13): [PMID:22694057] [10.1021/jm3006492] |
| 2. Gagné-Boulet M, Moussa H, Lacroix J, Côté MF, Masson JY, Fortin S.. (2015) Synthesis and biological evaluation of novel N-phenyl ureidobenzenesulfonate derivatives as potential anticancer agents. Part 2. Modulation of the ring B., 103 [PMID:26408815] [10.1016/j.ejmech.2015.09.012] |
Source
Source(1):