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]
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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
CAS Number: 180384-56-9
DrugBank ID: DB06677
TTD ID: D0H2RJ

Repurposed Drugs (RPD)

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.