Details of the Drug

General Information of Drug (ID: DMSUPCD)

Drug Name

1-(1H-Indol-4-yloxy)-3-phenethylamino-propan-2-ol

Synonyms

CHEMBL37989

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

310.4

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H22N2O2
IUPAC Name: 1-(1H-indol-4-yloxy)-3-(2-phenylethylamino)propan-2-ol
Canonical SMILES: C1=CC=C(C=C1)CCNCC(COC2=CC=CC3=C2C=CN3)O
InChI: InChI=1S/C19H22N2O2/c22-16(13-20-11-9-15-5-2-1-3-6-15)14-23-19-8-4-7-18-17(19)10-12-21-18/h1-8,10,12,16,20-22H,9,11,13-14H2
InChIKey: MDPRLCKPDFRPJV-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-1 (ADRB1)	TTR6W5O	ADRB1_HUMAN	Inhibitor	[1]
Adrenergic receptor beta-3 (ADRB3)	TTMXGCW	ADRB3_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

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

Molecular Expression Atlas (MEA)

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References

1	Synthesis and beta-adrenergic receptor blocking potency of 1-(substituted amino)-3-(4-indolyloxy)propan-2-ols. J Med Chem. 1986 Aug;29(8):1524-7.