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]
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
PubChem CID
49837938
CAS Number
1261156-82-4
TTD ID
D03LQC

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]
Molecular Interaction Atlas (MIA) 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
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) Jump to Detail Molecular Expression Atlas of This Drug

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.