asivatrep   Click here for help

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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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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