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ID: ALA2165746
Max Phase: Preclinical
Molecular Formula: C18H21ClN2O4S
Molecular Weight: 396.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1ccccc1OS(=O)(=O)c1ccc(NC(=O)NCCCl)cc1
Standard InChI: InChI=1S/C18H21ClN2O4S/c1-2-5-14-6-3-4-7-17(14)25-26(23,24)16-10-8-15(9-11-16)21-18(22)20-13-12-19/h3-4,6-11H,2,5,12-13H2,1H3,(H2,20,21,22)
Standard InChI Key: OFZJKDCNUCFBBN-UHFFFAOYSA-N
Associated Targets(Human)
HT-1080 3966 Activities
M21 1715 Activities
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Jurkat 10389 Activities
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MCF7 126967 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: 396.90 | Molecular Weight (Monoisotopic): 396.0911 | AlogP: 3.77 | #Rotatable Bonds: 8 |
| Polar Surface Area: 84.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.58 | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -1.19 |
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):