Details of the Drug

General Information of Drug (ID: DMQSBX4)

Drug Name
Clazosentan
Synonyms
Clazosentan; 180384-56-9; Ro-61-1790; VML-588; UNII-3DRR0X4728; AXV-343434; CHEMBL109648; 3DRR0X4728; Clazosentan [INN]; VML 588; AXV 034; AXV-034343; Ro 61-1790; AXV-034; AXV 034343; AC1O5FK3; SCHEMBL1652657; CTK4D7597; DTXSID60170955; ZINC3939238; BDBM50066370; AKOS032946377; SB18855; N-[6-(2-HYDROXYETHOXY)-5-(2-METHOXYPHENOXY)-2-[2-(2H-TETRAZOL-5-YL)-4-PYRIDINYL]-4-PYRIMIDINYL]-5-METHYL-2-PYRIDINESULFONAMIDE; DB-065318; FT-0765561
Indication
Disease Entry ICD 11 Status REF
Cerebral vasospasm BA85.Z Phase 3 [1]
Vasospasm 9B74.0 Discontinued in Phase 3 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 577.6
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C25H23N9O6S
IUPAC Name
N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)pyridin-4-yl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
Canonical SMILES
CC1=CN=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=CC(=NC=C3)C4=NNN=N4)OCCO)OC5=CC=CC=C5OC
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)
InChIKey
LFWCJABOXHSRGC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6433095
ChEBI ID
CHEMBL109648
CAS Number
180384-56-9
UNII
3DRR0X4728
DrugBank ID
DB06677
TTD ID
D0H2RJ
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Endothelin A receptor (EDNRA) TTKRD0G EDNRA_HUMAN Antagonist [3]
Endothelin receptor (EDNR) TTCV6O0 NOUNIPROTAC Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Cerebral vasospasm
ICD Disease Classification BA85.Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Endothelin A receptor (EDNRA) DTT EDNRA 3.19E-05 -2.69 -1.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800017374)
3 Effects of the selective endothelin A (ET(A)) receptor antagonist Clazosentan on cerebral perfusion and cerebral oxygenation following severe subar... Acta Neurochir (Wien). 2007;149(9):911-8; discussion 918.