MS363   Click here for help

GtoPdb Ligand ID: 8876

Synonyms: compound 29 [1]
Compound class: Synthetic organic
Comment: MS363 is one of the lead compounds identified using a structure-guided design approach to discover inhibitors for the BET bromodomains, with highest affinity for the bromodomains of BRD3 and BRD4 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 134.92
Molecular weight 417.07
XLogP 2.83
No. Lipinski's rules broken 0
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Canonical SMILES NC1=C(Cl)C(=O)C(=CC1=NNc1ccc(cc1)S(=O)(=O)Nc1ccccn1)C
Isomeric SMILES NC1=C(Cl)C(=O)C(=C/C/1=N\Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1)C
InChI InChI=1S/C18H16ClN5O3S/c1-11-10-14(17(20)16(19)18(11)25)23-22-12-5-7-13(8-6-12)28(26,27)24-15-4-2-3-9-21-15/h2-10,22H,20H2,1H3,(H,21,24)/b23-14+
1. Zhang G, Plotnikov AN, Rusinova E, Shen T, Morohashi K, Joshua J, Zeng L, Mujtaba S, Ohlmeyer M, Zhou MM. (2013)
Structure-guided design of potent diazobenzene inhibitors for the BET bromodomains.
J Med Chem, 56 (22): 9251-64. [PMID:24144283]