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]
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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