Details of the Drug

General Information of Drug (ID: DMSVWI7)

Drug Name
Neladenoson bialanate
Synonyms
UNII-IV690462VZ; IV690462VZ; 1239309-58-0; Neladenoson dalanate; Neladenoson dalanate [INN]; Neladenoson bialanate [INN]; SCHEMBL7904070; AKOS032946515; DB13138; L-Alanine, L-alanyl-, 2-(4-(2-(((2-(4-chlorophenyl)-4-thiazolyl)methyl)thio)-3,5-dicyano-6-(1-pyrrolidinyl)-4-pyridinyl)phenoxy)ethyl ester; 2-(4-(2-(((2-(4-Chlorophenyl)-1,3-thiazol-4-yl)methyl)sulfanyl)-3,5-dicyano-6-(pyrrolidin-1-yl)pyridin-4-yl)phenoxy)ethyl L-alanyl-L-alaninate
Indication
Disease Entry ICD 11 Status REF
Chronic heart failure BD1Z Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 716.3
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C35H34ClN7O4S2
IUPAC Name
2-[4-[2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-3,5-dicyano-6-pyrrolidin-1-ylpyridin-4-yl]phenoxy]ethyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
Canonical SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)OCCOC1=CC=C(C=C1)C2=C(C(=NC(=C2C#N)SCC3=CSC(=N3)C4=CC=C(C=C4)Cl)N5CCCC5)C#N)N
InChI
InChI=1S/C35H34ClN7O4S2/c1-21(39)32(44)40-22(2)35(45)47-16-15-46-27-11-7-23(8-12-27)30-28(17-37)31(43-13-3-4-14-43)42-34(29(30)18-38)49-20-26-19-48-33(41-26)24-5-9-25(36)10-6-24/h5-12,19,21-22H,3-4,13-16,20,39H2,1-2H3,(H,40,44)/t21-,22-/m0/s1
InChIKey
WESNEIGKOAXSGX-VXKWHMMOSA-N
Cross-matching ID
PubChem CID
56848985
CAS Number
1239309-58-0
UNII
IV690462VZ
DrugBank ID
DB13138
TTD ID
D0UD1Y

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
ADORA1 messenger RNA (ADORA1 mRNA) TT92EIB AA1R_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Chronic heart failure
ICD Disease Classification BD1Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
ADORA1 messenger RNA (ADORA1 mRNA) DTT ADORA1 1.74E-01 -0.13 -0.36
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)