Details of the Drug

General Information of Drug (ID: DMDGPKS)

Drug Name
RG7625
Synonyms
Petesicatib; UNII-A26QO95U37; A26QO95U37; RG-7625; RO-5459072; Petesicatib [INN]; SCHEMBL700776; GTPL9855; KXAAIORSMACJSI-AEFFLSMTSA-N; RO5459072; 2-Pyrrolidinecarboxamide, N-(1-cyanocyclopropyl)-4-((4-(1-methyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl)sulfonyl)-1-((1-(trifluoromethyl)cyclopropyl)carbonyl)-, (2S,4R)-; 1252637-35-6; (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide; (2s,4r)-4-[4-(1-me
Indication
Disease Entry ICD 11 Status REF
Autoimmune disease 4A40-4A45 Phase 2 [1]
Sjogren syndrome 4A43.20 Phase 2 [1]
Coeliac disease DA95 Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 603.5
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C25H23F6N5O4S
IUPAC Name
(2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
Canonical SMILES
CN1C=C(C=N1)C2=CC(=C(C=C2)S(=O)(=O)[C@@H]3C[C@H](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C#N)C(F)(F)F
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
InChIKey
KXAAIORSMACJSI-AEFFLSMTSA-N
Cross-matching ID
PubChem CID
59543597
CAS Number
1252637-35-6
TTD ID
D0DQ2D
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin S (CTSS) TTUMQVO CATS_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)