Details of the Drug

General Information of Drug (ID: DMA6RBF)

Drug Name
GSK1325756
Synonyms
Danirixin; 954126-98-8; GSK1325756; UNII-R318PGH5VP; GSK-1325756B; R318PGH5VP; GSK1325756B; Danirixin [USAN:INN]; GSK-1325756; GSK 1325756; Danirixin (USAN/INN); Danirixin(GSK1325756); GTPL8500; SCHEMBL1198688; CHEMBL3039531; MolPort-044-561-791; EX-A1178; ZINC95627831; AKOS030527036; DB11922; CS-5465; 1-(4-Chloro-2-hydroxy-3-(((3S)-piperidine-3-sulfonyl)phenyl)-3-(3-fluoro-2-methylphenyl)urea; HY-19768; D10387; (S)-1-(4-chloro-2-hydroxy-3-(piperidin-3-ylsulfonyl)phenyl)-3-(3-fluoro-2-methylphenyl)urea
Indication
Disease Entry ICD 11 Status REF
Chronic obstructive pulmonary disease CA22 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 441.9
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C19H21ClFN3O4S
IUPAC Name
1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(3-fluoro-2-methylphenyl)urea
Canonical SMILES
CC1=C(C=CC=C1F)NC(=O)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)[C@H]3CCCNC3)O
InChI
InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1
InChIKey
NGYNBSHYFOFVLS-LBPRGKRZSA-N
Cross-matching ID
PubChem CID
24780598
ChEBI ID
CHEMBL3039531
CAS Number
954126-98-8
UNII
R318PGH5VP
DrugBank ID
DB11922
TTD ID
D0R7XD
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-X-C chemokine receptor type 2 (CXCR2) TT30C9G CXCR2_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 12 Disease of the respiratory system
Disease Class ICD-11: CA23 Asthma
The Studied Tissue Lung tissue
The Studied Disease Chronic obstructive pulmonary disease [ICD-11:CA23]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
C-X-C chemokine receptor type 2 (CXCR2) DTT CXCR2 8.82E-01 -0.23 -0.21
C-X-C chemokine receptor type 2 (CXCR2) DTT CXCR2 1.34E-01 0.21 0.19
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8500).
2 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.