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]
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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

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]

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Drug Transporter (DTP)

Molecular Interaction Atlas (MIA)

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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.