Details of the Drug

General Information of Drug (ID: DMQZSXD)

Drug Name
GSK3117391
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 403.5
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H33N3O4
IUPAC Name
cyclopentyl (2S)-2-cyclohexyl-2-[[6-[3-(hydroxyamino)-3-oxopropyl]pyridin-3-yl]methylamino]acetate
Canonical SMILES
C1CCC(CC1)[C@@H](C(=O)OC2CCCC2)NCC3=CN=C(C=C3)CCC(=O)NO
InChI
InChI=1S/C22H33N3O4/c26-20(25-28)13-12-18-11-10-16(14-23-18)15-24-21(17-6-2-1-3-7-17)22(27)29-19-8-4-5-9-19/h10-11,14,17,19,21,24,28H,1-9,12-13,15H2,(H,25,26)/t21-/m0/s1
InChIKey
AFDPFLDWOXXHQM-NRFANRHFSA-N
Cross-matching ID
PubChem CID
53630042
CAS Number
1018673-42-1
UNII
CKA3P0O1VI
DrugBank ID
DB15440
TTD ID
D04KMQ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histone deacetylase (HDAC) TTBH0VX NOUNIPROTAC Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of GlaxoSmithKline.
2 The many roles of histone deacetylases in development and physiology: implications for disease and therapy. Nat Rev Genet. 2009 January; 10(1): 32-42.