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GtoPdb Ligand ID: 9621

Synonyms: Example 230 [US7858621] | PAC-14028
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Asivatrep (PAC-14028) is an antagonist of the transient receptor potential vanilloid type 1 (TRPV1) channel, developed by AmorePacific for anti-inflammatory potential in refractory dermatoses [2]. It is claimed as example 230 in patent US7858621 [1]. PAC-14028 is administered topically for skin inflammation.
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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 10
Topological polar surface area 96.54
Molecular weight 491.13
XLogP 4.4
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCc1nc(ccc1C=CC(=O)NC(c1cc(F)c(c(c1)F)NS(=O)(=O)C)C)C(F)(F)F
Isomeric SMILES CCCc1nc(ccc1/C=C/C(=O)N[C@@H](c1cc(F)c(c(c1)F)NS(=O)(=O)C)C)C(F)(F)F
InChI InChI=1S/C21H22F5N3O3S/c1-4-5-17-13(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12(2)14-10-15(22)20(16(23)11-14)29-33(3,31)32/h6-12,29H,4-5H2,1-3H3,(H,27,30)/b9-7+/t12-/m1/s1
InChI Key UKGJZDSUJSPAJL-YPUOHESYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(E)-N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide
International Nonproprietary Names Click here for help
INN number INN
10566 asivatrep
Synonyms Click here for help
Example 230 [US7858621] | PAC-14028
Database Links Click here for help
CAS Registry No. 1005168-10-4 (source: WHO INN record)
ChEMBL Ligand CHEMBL3707398
GtoPdb PubChem SID 340590251
PubChem CID 56649347
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