Details of the Drug

General Information of Drug (ID: DMY2AH1)

Drug Name
Aminophenazone
Synonyms
AMINOPYRINE; Amidazofen; Amidazophen; Amidazophene; Amidofebrin; Amidofen; Amidophen; Amidophenazone; Amidopyrazoline; Amidopyrin; Amidopyrine; Aminofenazone; Aminophenazon; Aminopyrin; Anafebrina; Brufaneuxol; Dereuma; Dimapyrin; Dimethylaminoantipyrine; Dimethylaminoazophene; Dimethylaminophenazone; Dipirin; Dipyrin; Dipyrine; Eufibron; Febrinina; Febron; Hyparon; Itamidone; Mamallet-A; Novamidon; Piramidon; Pirazon; Piridol; Piromidina; Polinalin; Pyradone; Pyramidon; Pyramidone; aminophenazone; 4-Dimethylaminoantipyrine; 58-15-1
Affected Organisms
Humans and other mammals
ATC Code
N02BB03: Aminophenazone
N02BB: Pyrazolones
N02B: OTHER ANALGESICS AND ANTIPYRETICS
N02: ANALGESICS
N: NERVOUS SYSTEM
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 231.29
Logarithm of the Partition Coefficient (xlogp) 1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [1]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 247.0508 micromolar/kg/day [2]
Water Solubility
The ability of drug to dissolve in water is measured as 55.55 mg/mL [1]
Chemical Identifiers
Formula
C13H17N3O
IUPAC Name
4-(dimethylamino)-1,5-dimethyl-2-phenylpyrazol-3-one
Canonical SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C
InChI
InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
InChIKey
RMMXTBMQSGEXHJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6009
ChEBI ID
CHEMBL288470
CAS Number
58-15-1
UNII
01704YP3MO
DrugBank ID
DB01424
INTEDE ID
DR0089
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [3]
Cytochrome P450 2D6 (CYP2D6) DECB0K3 CP2D6_HUMAN Substrate [3]
Cytochrome P450 2C9 (CYP2C9) DE5IED8 CP2C9_HUMAN Substrate [4]
Mephenytoin 4-hydroxylase (CYP2C19) DEGTFWK CP2CJ_HUMAN Substrate [5]
Cytochrome P450 1A2 (CYP1A2) DEJGDUW CP1A2_HUMAN Substrate [6]
Cytochrome P450 2C8 (CYP2C8) DES5XRU CP2C8_HUMAN Substrate [3]
Cytochrome P450 3A7 (CYP3A7) DERD86B CP3A7_HUMAN Substrate [6]
Cytochrome P450 2C18 (CYP2C18) DEZMWRE CP2CI_HUMAN Substrate [3]
Steroid 17-alpha-monooxygenase (CYP17A1) DEX2KIA CP17A_HUMAN Substrate [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 BDDCS applied to over 900 drugs
2 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
3 Contribution of human hepatic cytochrome P450s and steroidogenic CYP17 to the N-demethylation of aminopyrine. Xenobiotica. 1999 Feb;29(2):187-93.
4 Substrates, inducers, inhibitors and structure-activity relationships of human Cytochrome P450 2C9 and implications in drug development. Curr Med Chem. 2009;16(27):3480-675.
5 Inhibition of human hepatic cytochrome P450s and steroidogenic CYP17 by nonylphenol. Biol Pharm Bull. 2002 Feb;25(2):235-8.
6 Summary of information on human CYP enzymes: human P450 metabolism data. Drug Metab Rev. 2002 Feb-May;34(1-2):83-448.