General Information of the Compound
Compound ID
CP0374717
Compound Name
5-Methyl-pyridine-2-sulfonic acid {6-(2-hydroxy-ethoxy)-5-(2-methoxy-phenoxy)-2-[2-(2H-tetrazol-5-yl)-pyridin-4-yl]-pyrimidin-4-yl}-amide
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Synonyms
180384-56-9
3DRR0X4728
AC1O5FK3
AKOS032946377
AXV 034
AXV 034343
AXV-034
AXV-034343
AXV-343434
BDBM50066370
CHEMBL109648
CTK4D7597
Clazosentan
Clazosentan [INN]
DB-065318
DTXSID60170955
FT-0765561
N-[6-(2-HYDROXYETHOXY)-5-(2-METHOXYPHENOXY)-2-[2-(2H-TETRAZOL-5-YL)-4-PYRIDINYL]-4-PYRIMIDINYL]-5-METHYL-2-PYRIDINESULFONAMIDE
Ro 61-1790
Ro-61-1790
SB18855
SCHEMBL1652657
UNII-3DRR0X4728
VML 588
VML-588
ZINC3939238
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Structure
Formula
C25H23N9O6S
Molecular Weight
577.583
Canonical SMILES
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(nc1OCCO)-c1ccnc(c1)-c1nnn[nH]1
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InChI
InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)
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InChIKey
LFWCJABOXHSRGC-UHFFFAOYSA-N
CAS
180384-56-9
Physicochemical Property
logP
2.39492
Rotatable Bonds
11
Heavy Atom Count
41
Polar Areas
200.11
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
13
Complexity
41

"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: 6433095
SID: 14813269
ChEMBL ID
CHEMBL109648
DrugBank ID
DB06677
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: PT01783, Endothelin receptor type B
 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
Ki = 175 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01372, Endothelin-1 receptor
 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
Ki = 0.13 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Clazosentan )
Drug Name Clazosentan
Company Actelion Pharmaceuticals
Indication
Cerebral vasospasm
Phase 3
Vasospasm
Discontinued in Phase 3
Target(s)
Endothelin A receptor (EDNRA)
 Target Info 
Antagonist