General Information of Drug (ID: DMX0K3Q)

Drug Name
Epinastine
Synonyms
Epinastina; Epinastinum; Purivist; Epinastina [Spanish]; Epinastine [INN]; Epinastinum [Latin]; WAL 80; WAL 801; WAL 801CL; Elestat (TN); Epinastine (INN); Purivist (TN); Relestat (TN); WAL-80 Cl; (+-)-Epinastine; 3-Amino-9,13b-dihydro-1H-dibenz(c,f)imidazo(1,5-a)azepine; 3-amino-9,13b-dihydro-1H-benz(c,f)imidazo(1,5a)azepine; 9,13b-dihydro-1H-dibenzo[c,f]imidazo[1,5-a]azepin-3-amine
Indication
Disease Entry ICD 11 Status REF
Allergic conjunctivitis 9A60.02 Approved [1], [2]
Therapeutic Class
Antihistamines
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 249.31
Topological Polar Surface Area (xlogp) 3.5
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
ADMET Property
Bioavailability
The bioavailability of drug is 40% [3]
Half-life
The concentration or amount of drug in body reduced by one-half in 12 hours [4]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 1.146 micromolar/kg/day [5]
Chemical Identifiers
Formula
C16H15N3
IUPAC Name
2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,7,9,11,14,16-heptaen-3-amine
Canonical SMILES
C1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)N
InChI
InChI=1S/C16H15N3/c17-16-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)19(15)16/h1-8,15H,9-10H2,(H2,17,18)
InChIKey
WHWZLSFABNNENI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3241
ChEBI ID
CHEBI:51032
CAS Number
80012-43-7
DrugBank ID
DB00751
TTD ID
D0DV3O
VARIDT ID
DR01010
INTEDE ID
DR0587

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histamine H1 receptor (H1R) TTTIBOJ HRH1_HUMAN Antagonist [6]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [7]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [8]
Cytochrome P450 2D6 (CYP2D6) DECB0K3 CP2D6_HUMAN Substrate [8]
Cytochrome P450 2B6 (CYP2B6) DEPKLMQ CP2B6_HUMAN Substrate [8]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Allergic conjunctivitis
ICD Disease Classification 9A60.02
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histamine H1 receptor (H1R) DTT HRH1 6.74E-01 0.13 0.43
P-glycoprotein 1 (ABCB1) DTP P-GP 6.54E-01 1.95E-01 4.04E-01
Cytochrome P450 2B6 (CYP2B6) DME CYP2B6 4.32E-01 4.39E-02 4.30E-01
Cytochrome P450 2D6 (CYP2D6) DME CYP2D6 8.70E-01 2.98E-02 1.22E-01
Cytochrome P450 3A4 (CYP3A4) DME CYP3A4 1.76E-01 1.26E-01 8.27E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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