Details of the Drug

General Information of Drug (ID: DMZCU7I)

Drug Name

LY-377604

Synonyms

Ethanolamine analogs, Lilly; Obesity therapeutics, Lilly; Beta-3 adrenoceptor agonists, Lilly

Indication

Disease Entry	ICD 11	Status	REF
Obesity	5B81	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

524.6

Logarithm of the Partition Coefficient (xlogp)

5

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C31H32N4O4
IUPAC Name: 6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide
Canonical SMILES: CC(C)(CC1=CC=C(C=C1)OC2=NC=C(C=C2)C(=O)N)NC[C@@H](COC3=CC=CC4=C3C5=CC=CC=C5N4)O
InChI: InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1
InChIKey: RBSGUQYXRDKPAE-QFIPXVFZSA-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	Agonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Obesity

ICD Disease Classification

5B81

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	ClinicalTrials.gov (NCT00993421) A Weight Loss Study in Overweight Men and Women. U.S. National Institutes of Health.
2	Combination of a Beta Adrenoceptor Modulator and a Norepinephrine-Serotonin Uptake Inhibitor for the Treatment of Obesity. ACS Med Chem Lett. 2011 August 11; 2(8): 583-586.