General Information of the Compound
Compound ID
CP0921719
Compound Name
DANIRIXIN
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Synonyms
(S)-1-(4-chloro-2-hydroxy-3-(piperidin-3-ylsulfonyl)phenyl)-3-(3-fluoro-2-methylphenyl)urea
1-(4-Chloro-2-hydroxy-3-(((3S)-piperidine-3-sulfonyl)phenyl)-3-(3-fluoro-2-methylphenyl)urea
954126-98-8
AKOS030527036
CHEMBL3039531
CS-5465
D10387
DB11922
Danirixin
Danirixin (USAN/INN)
Danirixin [USAN:INN]
Danirixin(GSK1325756)
EX-A1178
GSK 1325756
GSK-1325756
GSK-1325756B
GSK1325756
GSK1325756B
GTPL8500
HY-19768
MolPort-044-561-791
R318PGH5VP
SCHEMBL1198688
UNII-R318PGH5VP
ZINC95627831
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Structure
Formula
C19H21ClFN3O4S
Molecular Weight
441.912
Canonical SMILES
Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O
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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
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InChIKey
NGYNBSHYFOFVLS-LBPRGKRZSA-N
CAS
954126-98-8
Physicochemical Property
logP
3.66282
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
107.53
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
29

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 24780598
SID: 136350058
ChEMBL ID
CHEMBL3039531
DrugBank ID
DB11922
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01304, C-X-C chemokine receptor type 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 < 30000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01013, C-X-C chemokine receptor type 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 < 30000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( GSK1325756 )
Drug Name GSK1325756
Company GlaxoSmithKline
Indication
Chronic obstructive pulmonary disease
Phase 2
Target(s)
C-X-C chemokine receptor type 2 (CXCR2)
 Target Info 
Modulator