Details of the Drug

General Information of Drug (ID: DM6LQGO)

Drug Name
PAFENOLOL
Synonyms H-138/03; Pafenolol; Rac-N-[2-[4-[2-Hydroxy-3-(isopropylamino)propoxy]phenyl]ethyl]-N'-isopropylurea
Indication
Disease Entry ICD 11 Status REF
Hypertension BA00-BA04 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 337.5
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H31N3O3
IUPAC Name
1-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-3-propan-2-ylurea
Canonical SMILES
CC(C)NCC(COC1=CC=C(C=C1)CCNC(=O)NC(C)C)O
InChI
InChI=1S/C18H31N3O3/c1-13(2)20-11-16(22)12-24-17-7-5-15(6-8-17)9-10-19-18(23)21-14(3)4/h5-8,13-14,16,20,22H,9-12H2,1-4H3,(H2,19,21,23)
InChIKey
PKWZWSXSCKVUJB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71144
ChEBI ID
CHEMBL152371
CAS Number
75949-61-0
TTD ID
D03ISE
VARIDT ID
DR01352
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor beta-3 (ADRB3) TTMXGCW ADRB3_HUMAN Modulator [2]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [3]
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Molecular Expression Atlas of This Drug

The Studied Disease Hypertension
ICD Disease Classification BA00-BA04
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Adrenergic receptor beta-3 (ADRB3) DTT ADRB3 7.81E-01 0.02 0.16
P-glycoprotein 1 (ABCB1) DTP P-GP 7.83E-01 4.69E-02 1.89E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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 800002399)
2 Presystemic elimination of the beta-blocker pafenolol in the rat after oral and intraperitoneal administration and identification of a main metabolite in both rats and humans. Drug Metab Dispos. 1993May-Jun;21(3):435-40.
3 Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007.