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
SMILES / InChI / InChIKey
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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
InChI Key UNZFNWZMBMDMAR-UGSOOPFHSA-N