Details of the Drug

General Information of Drug (ID: DMSC4K1)

Drug Name

LY-544344

Indication

Disease Entry	ICD 11	Status	REF
Anxiety disorder	6B00-6B0Z	Discontinued in Phase 3	[1]
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Therapeutic Class

Psychiatric

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

256.25

Logarithm of the Partition Coefficient (xlogp)

-3.5

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C11H16N2O5
IUPAC Name: (1S,2S,5R,6S)-2-[[(2S)-2-aminopropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
Canonical SMILES: C[C@@H](C(=O)N[C@]1(CC[C@@H]2[C@H]1[C@H]2C(=O)O)C(=O)O)N
InChI: InChI=1S/C11H16N2O5/c1-4(12)8(14)13-11(10(17)18)3-2-5-6(7(5)11)9(15)16/h4-7H,2-3,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t4-,5-,6-,7-,11-/m0/s1
InChIKey: UPSXYNJDCKOCFD-QIMCWZKGSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Metabotropic glutamate receptor 2 (mGluR2)	TTXJ47W	GRM2_HUMAN	Agonist	[2]
Metabotropic glutamate receptor 3 (mGluR3)	TT8A9EF	GRM3_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Anxiety disorder

ICD Disease Classification

6B00-6B0Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Metabotropic glutamate receptor 2 (mGluR2)	DTT	GRM2	1.09E-01	-0.11	-0.2
Metabotropic glutamate receptor 2 (mGluR2)	DTT	GRM2	3.19E-01	-0.06	-0.34
Metabotropic glutamate receptor 3 (mGluR3)	DTT	GRM3	6.89E-02	-0.39	-0.17
Metabotropic glutamate receptor 3 (mGluR3)	DTT	GRM3	4.60E-02	-0.05	-0.15

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 800018821)
2	Glutamate- and GABA-based CNS therapeutics. Curr Opin Pharmacol. 2006 Feb;6(1):7-17.