petesicatib   Click here for help

GtoPdb Ligand ID: 9855

Synonyms: RG-7625 | RG7625 | RO-5459072
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Petesicatib is the INN for a cathepsin S inhibitor. The structure (and CAS registry number) submitted to the WHO match PubChem CID 59543597, and this ties the INN together with the research code RO5459072 assigned by Hoffman-La Roche to their cathepsin S inhibitor [2-3]. This same chemical structure is claimed in Hoffmann-La Roche patent WO2010121918A1, where it is example 238 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 133.54
Molecular weight 603.14
XLogP 2.97
No. Lipinski's rules broken 0
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Canonical SMILES N#CC1(CC1)NC(=O)C1CC(CN1C(=O)C1(CC1)C(F)(F)F)S(=O)(=O)c1ccc(cc1C(F)(F)F)c1cnn(c1)C
Isomeric SMILES N#CC1(CC1)NC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CC1)C(F)(F)F)S(=O)(=O)c1ccc(cc1C(F)(F)F)c1cnn(c1)C
InChI InChI=1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/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
10576 petesicatib
Synonyms Click here for help
RG-7625 | RG7625 | RO-5459072
Database Links Click here for help
CAS Registry No. 1252637-35-6 (source: WHO INN record)
GtoPdb PubChem SID 363894149
PubChem CID 59543597
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UniChem Compound Search for chemical match using the InChIKey KXAAIORSMACJSI-AEFFLSMTSA-N
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