Details of the Drug

General Information of Drug (ID: DMWF8U5)

Drug Name

EX-1314

Synonyms

BMS-317180; BMS-604992; BMS-606056; Ghrelin agonists, BMS; Ghrelin agonists, Elixir; Growth hormone secretagogues, BMS; Growthhormone secretagogues, Elixir

Indication

Disease Entry	ICD 11	Status	REF
Cachexia	MG20	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

534

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

12

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

8

Chemical Identifiers

Formula: C24H32ClN7O5
IUPAC Name: [3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate;hydrochloride
Canonical SMILES: CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C2=NN=C3N2C(=CC=C3)COC(=O)N(C)CC(=O)N)N.Cl
InChI: InChI=1S/C24H31N7O5.ClH/c1-24(2,26)22(33)27-18(15-35-13-16-8-5-4-6-9-16)21-29-28-20-11-7-10-17(31(20)21)14-36-23(34)30(3)12-19(25)32;/h4-11,18H,12-15,26H2,1-3H3,(H2,25,32)(H,27,33);1H/t18-;/m1./s1
InChIKey: DFDPBEQMMOYQHK-GMUIIQOCSA-N

Cross-matching ID

PubChem CID: 72941845
CAS Number: 674343-47-6
TTD ID: D0C4BI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Growth hormone secretagogue receptor 1 (GHSR)	TTWDC17	GHSR_HUMAN	Agonist	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Cachexia

ICD Disease Classification

MG20

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Growth hormone secretagogue receptor 1 (GHSR)	DTT	GHSR	4.56E-01	-0.14	-0.74

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 246).