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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.