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ID: ALA2165775
Max Phase: Preclinical
Molecular Formula: C15H15ClN2O5S
Molecular Weight: 370.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCl)Nc1ccc(S(=O)(=O)Oc2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C15H15ClN2O5S/c16-9-10-17-15(20)18-11-1-7-14(8-2-11)24(21,22)23-13-5-3-12(19)4-6-13/h1-8,19H,9-10H2,(H2,17,18,20)
Standard InChI Key: SSFQISBGMVCQIW-UHFFFAOYSA-N
Associated Targets(Human)
HT-1080 3966 Activities
Jurkat 10389 Activities
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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
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Properties
| Molecular Weight: 370.81 | Molecular Weight (Monoisotopic): 370.0390 | AlogP: 2.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.14 | CX Basic pKa: | CX LogP: 2.68 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -1.04 |
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):