Details of the Drug

General Information of Drug (ID: DMNQ7DV)

Drug Name

APD-209

Synonyms

Undisclosed cachexia therapy (oral fixed-dose combination), Acacia

Indication

Disease Entry	ICD 11	Status	REF
Cachexia	MG20	Phase 2	[1]
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Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1042.3

Logarithm of the Partition Coefficient (xlogp)

6.3

Rotatable Bond Count (rotbonds)

49

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

16

Chemical Identifiers

Formula: C54H95N3O16
IUPAC Name: (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[5-[3-[2-[2-[2-[2-[2-(pentacosa-10,12-diynoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Canonical SMILES: CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCC(=O)NCCCCCO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O
InChI: InChI=1S/C54H95N3O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28-48(62)56-31-34-68-36-38-70-40-42-71-41-39-69-37-35-67-33-29-49(63)55-30-26-24-27-32-72-54(53(65)66)43-46(60)50(57-45(2)59)52(73-54)51(64)47(61)44-58/h46-47,50-52,58,60-61,64H,3-13,18-44H2,1-2H3,(H,55,63)(H,56,62)(H,57,59)(H,65,66)/t46-,47+,50+,51+,52+,54+/m0/s1
InChIKey: VRJMVFQLUBTBKF-HBJHFNNESA-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-2 (ADRB2)	TT2CJVK	ADRB2_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

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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
Adrenergic receptor beta-2 (ADRB2)	DTT	ADRB2	4.88E-01	-0.05	-0.12
Adrenergic receptor beta-2 (ADRB2)	DTT	ADRB2	7.10E-01	0.06	0.09

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT01977443) Therapeutic Efficacy of APD-209 Eye Drops in Treatment of Epidemic Keratoconjunctivitis (EKC). U.S. National Institutes of Health.
2	Drugs in development for treatment of patients with cancer-related anorexia and cachexia syndrome. Retraction in: Drug Des Devel Ther. 2013; 7: 1385.