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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:91817
CAS Number: 31329-57-4
TTD ID: D07YWY
INTEDE ID: DR2473

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]

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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.