Details of the Drug

General Information of Drug (ID: DMA13OD)

Drug Name
XR-510
Synonyms
CHEMBL100119; XR-510; SCHEMBL243027; BDBM50032353; N-{3-[5-Ethyl-3-(3-fluoro-2''-isopentyloxycarbonylsulfamoyl-biphenyl-4-ylmethyl)-2-propyl-3H-imidazol-4-yl]-3-oxo-propyl}-N-pyridin-3-yl-butyramide(XR510); isopentyloxy 2-[2-(4-{4-ethyl-5-[3-[3-pyridyl(propyl)carboxamidopropanoyl]-2-propyl-1H-1-imidazolylmethyl}-3-fluorophenyl)phenylsulfonyl]caboxamido
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 733.9
Logarithm of the Partition Coefficient (xlogp) 7
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C39H48FN5O6S
IUPAC Name
3-methylbutyl N-[2-[4-[[5-[3-[butanoyl(pyridin-3-yl)amino]propanoyl]-4-ethyl-2-propylimidazol-1-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate
Canonical SMILES
CCCC1=NC(=C(N1CC2=C(C=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)OCCC(C)C)F)C(=O)CCN(C4=CN=CC=C4)C(=O)CCC)CC
InChI
InChI=1S/C39H48FN5O6S/c1-6-12-36-42-33(8-3)38(34(46)19-22-44(37(47)13-7-2)30-14-11-21-41-25-30)45(36)26-29-18-17-28(24-32(29)40)31-15-9-10-16-35(31)52(49,50)43-39(48)51-23-20-27(4)5/h9-11,14-18,21,24-25,27H,6-8,12-13,19-20,22-23,26H2,1-5H3,(H,43,48)
InChIKey
QBFKQSDMKSSMRE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9896750
TTD ID
D06EQN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Angiotensin II receptor type-1 (AGTR1) TT8DBY3 AGTR1_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Hypertension
ICD Disease Classification BA00-BA04
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Angiotensin II receptor type-1 (AGTR1) DTT AGTR1 8.95E-01 1.34E-02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800004861)
2 Pharmacology of XR510, a potent orally active nonpeptide angiotensin II AT1 receptor antagonist with high affinity for the AT2 receptor subtype. J Cardiovasc Pharmacol. 1995 Sep;26(3):354-62.