NVS-1   Click here for help

GtoPdb Ligand ID: 8951

Synonyms: NVS-CECR2-1
Compound class: Synthetic organic
Comment: NVS-1 is a small-molecule selective inhibitor of the bromodomain-containing protein cat eye syndrome chromosome region, candidate 2 (CECR2) [1]. NVS-1 is one of the compounds available from the Structural Genomics Consortium's epigenetic probes set. It was developed in collaboration with Novartis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 97.29
Molecular weight 495.27
XLogP 5.37
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCS(=O)(=O)c1nc(NC2CC2)cc(n1)c1ccc2c(c1)ccn2C1CC(C)(C)NC(C1)(C)C
Isomeric SMILES CCCS(=O)(=O)c1nc(NC2CC2)cc(n1)c1ccc2c(c1)ccn2C1CC(C)(C)NC(C1)(C)C
InChI InChI=1S/C27H37N5O2S/c1-6-13-35(33,34)25-29-22(15-24(30-25)28-20-8-9-20)18-7-10-23-19(14-18)11-12-32(23)21-16-26(2,3)31-27(4,5)17-21/h7,10-12,14-15,20-21,31H,6,8-9,13,16-17H2,1-5H3,(H,28,29,30)
InChI Key XVECNLUKQDKOST-UHFFFAOYSA-N
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Compound class Synthetic organic
IUPAC Name Click here for help
N-cyclopropyl-2-(propane-1-sulfonyl)-6-[1-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-indol-5-yl]pyrimidin-4-amine
Synonyms Click here for help
NVS-CECR2-1
Database Links Click here for help
GtoPdb PubChem SID 310264732
PubChem CID 117072550
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Tocris
NVS-CECR2-1
Cat. No. 5744