Details of the Drug

General Information of Drug (ID: DMOVZDY)

Drug Name

RO-16-8714

Synonyms

P-[(R)-3-[Bis-[(R)-beta-hydroxyphenethyl]amino]butyl]benzamide

Indication

Disease Entry	ICD 11	Status	REF
Diabetic complication	5A2Y	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

432.6

Logarithm of the Partition Coefficient (xlogp)

3.6

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C27H32N2O3
IUPAC Name: 4-[3-[bis(2-hydroxy-2-phenylethyl)amino]butyl]benzamide
Canonical SMILES: CC(CCC1=CC=C(C=C1)C(=O)N)N(CC(C2=CC=CC=C2)O)CC(C3=CC=CC=C3)O
InChI: InChI=1S/C27H32N2O3/c1-20(12-13-21-14-16-24(17-15-21)27(28)32)29(18-25(30)22-8-4-2-5-9-22)19-26(31)23-10-6-3-7-11-23/h2-11,14-17,20,25-26,30-31H,12-13,18-19H2,1H3,(H2,28,32)
InChIKey: OPPQEWZOPDBGAS-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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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Diabetic complication

ICD Disease Classification

5A2Y

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	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001618)
2	The novel thermogenic beta-adrenergic agonist Ro 16-8714 increases the interscapular brown-fat beta-receptor-adenylate cyclase and the uncoupling-protein mRNA level in obese (fa/fa) Zucker rats. Biochem J. 1989 Aug 1;261(3):721-4.