Details of the Drug

General Information of Drug (ID: DMVMQ1L)

Drug Name
Nafronyl
Synonyms
Nafronyl oxalate; 3200-06-4; Naftidrofuryl oxalate; Nafronyl oxalate salt; 2-(Diethylamino)ethyl 3-(naphthalen-1-yl)-2-((tetrahydrofuran-2-yl)methyl)propanoate oxalate; Naftidrofuryl (oxalate); Dusodril; Dubimax; Praxilene; Iridus; LS-121; EU-1806; DSSTox_RID_80935; DSSTox_CID_25533; DSSTox_GSID_45533; naftidrofuryl hydrogen oxalate; CHEMBL1439099; alpha-[1-Naphthylmethyl]-2-tetrahydrofuranpropionic acid diethylaminoethyl ester; SMR000539007; Nafronyl oxalate salt, analytical standard; CAS-3200-06-4; NSC225233; LS 121
Indication
Disease Entry ICD 11 Status REF
Cerebrovascular ischaemia 8B1Z Approved [1]
ATC Code
C04AX21: Nafronyl
C04AX: Other peripheral vasodilators
C04A: PERIPHERAL VASODILATORS
C04: PERIPHERAL VASODILATORS
C: CARDIOVASCULAR SYSTEM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 383.5
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
ADMET Property
Clearance
The drug present in the plasma can be removed from the body at the rate of 10.8 mL/min/kg [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 1.35 hours [2]
Unbound Fraction
The unbound fraction of drug in plasma is 0.2% [2]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.98 L/kg [2]
Chemical Identifiers
Formula
C24H33NO3
IUPAC Name
2-(diethylamino)ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
Canonical SMILES
CCN(CC)CCOC(=O)C(CC1CCCO1)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3
InChIKey
KBAFPSLPKGSANY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4417
ChEBI ID
CHEMBL1620794
CAS Number
31329-57-4
UNII
42H8PQ0NMJ
DrugBank ID
DB13588
TTD ID
D07YWY
INTEDE ID
DR2473
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT receptor (5HTR) TT85JO3 NOUNIPROTAC Modulator [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Nuclear receptor subfamily 1 group I member 2 (NR1I2) OTC5U0N5 NR1I2_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3 Screening of a chemical library reveals novel PXR-activating pharmacologic compounds. Toxicol Lett. 2015 Jan 5;232(1):193-202. doi: 10.1016/j.toxlet.2014.10.009. Epub 2014 Oct 16.