Trpvicin   Click here for help

GtoPdb Ligand ID: 12551

PDB Ligand
Compound class: Synthetic organic
Comment: Trpvicin is a selective TRPV3 inhibitor [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 1
Rotatable bonds 8
Topological polar surface area 146.09
Molecular weight 478.45
XLogP 0.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(C)(C#N)C1=NC=CC(=C1)C2=C(C(F)(F)F)N=C(NC(=O)C3=C(N=CN=C3OC)OC)S2
Isomeric SMILES CC(C)(C#N)C1=NC=CC(=C1)C2=C(N=C(S2)NC(=O)C3=C(N=CN=C3OC)OC)C(F)(F)F
InChI InChI=1S/C20H17F3N6O3S/c1-19(2,8-24)11-7-10(5-6-25-11)13-14(20(21,22)23)28-18(33-13)29-15(30)12-16(31-3)26-9-27-17(12)32-4/h5-7,9H,1-4H3,(H,28,29,30)
InChI Key CPIDEBBXBVMQOC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[5-[2-(2-cyanopropan-2-yl)pyridin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4,6-dimethoxypyrimidine-5-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 479821341
PubChem CID 122589101
RCSB PDB Ligand EQK
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UniChem Connectivity Search for chemical match using the InChIKey CPIDEBBXBVMQOC-UHFFFAOYSA-N