Details of the Drug

General Information of Drug (ID: DM59WQ7)

Drug Name

DuP-532

Synonyms

Dup-532; Dup 532; 124750-95-4; CHEMBL443269; 1H-Imidazole-5-carboxylicacid,4-(1,1,2,2,2-pentafluoroethyl)-2-propyl-1-[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]-; dup532; ACMC-20mr6i; SCHEMBL62; AC1L1TVZ; AC1Q4ICA; CTK4B4065; BDBM82428; DTXSID00154476; PDSP2_000123; PDSP1_000124; PDSP1_000123; BDBM50230908; 2-Propyl-4-pentafluoroethyl-1-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)imidazole-5-carboxylic acid; CAS_124750-95-4; CB91356279; L002873; 1H-Imidazole-5-carboxylic acid, 4-(pentafluoroethyl)-2-propyl-1-((2'-(1H-te

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

506.4

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C23H19F5N6O2
IUPAC Name: 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
Canonical SMILES: CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C(F)(F)F)(F)F
InChI: InChI=1S/C23H19F5N6O2/c1-2-5-17-29-19(22(24,25)23(26,27)28)18(21(35)36)34(17)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)20-30-32-33-31-20/h3-4,6-11H,2,5,12H2,1H3,(H,35,36)(H,30,31,32,33)
InChIKey: RQGDXPDTZWGCQI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 60770
CAS Number: 124750-95-4
TTD ID: D0N1EW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin II receptor (AGTR)	TTGN1ZA	NOUNIPROTAC	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction 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 800001160)
2	DuP 532, an angiotensin II receptor antagonist: first administration and comparison with losartan. Clin Pharmacol Ther. 1997 Jan;61(1):59-69.