CVN45502   Click here for help

GtoPdb Ligand ID: 12604

Synonyms: CVN-45502
Compound class: Synthetic organic
Comment: CVN45502 is a selective OX1 receptor antagonist [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 106.17
Molecular weight 432.4
XLogP 1.99
No. Lipinski's rules broken 0
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Canonical SMILES C[C@@]1(CCC[C@@H]1NC(=O)C2=NC=CC=C2N3N=CC=N3)NC4=CN=C(C=N4)C(F)(F)F
Isomeric SMILES C[C@@]1(CCC[C@@H]1NC(=O)C2=C(C=CC=N2)N3N=CC=N3)NC4=NC=C(N=C4)C(F)(F)F
InChI InChI=1S/C19H19F3N8O/c1-18(29-15-11-24-14(10-25-15)19(20,21)22)6-2-5-13(18)28-17(31)16-12(4-3-7-23-16)30-26-8-9-27-30/h3-4,7-11,13H,2,5-6H2,1H3,(H,25,29)(H,28,31)/t13-,18-/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
Database Links Click here for help
Specialist databases
GPCRdb Ligand CVN45502
Other databases
BindingDB Ligand 185261
ChEMBL Ligand CHEMBL3932722
GtoPdb PubChem SID 479821394
PubChem CID 118308152
Search Google for chemical match using the InChIKey UNZFNWZMBMDMAR-UGSOOPFHSA-N
Search Google for chemicals with the same backbone UNZFNWZMBMDMAR
UniChem Compound Search for chemical match using the InChIKey UNZFNWZMBMDMAR-UGSOOPFHSA-N
UniChem Connectivity Search for chemical match using the InChIKey UNZFNWZMBMDMAR-UGSOOPFHSA-N