Details of the Drug

General Information of Drug (ID: DM5QS17)

Drug Name

ED1

Synonyms

ethylenediamine scaffold, 10; BDBM31426; ED1; 3-{2'-[{[1-(tert-butoxycarbonyl)piperidin-4-yl]methyl}(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)sulfamoyl]biphenyl-3-yl}propanoic acid

Indication

Disease Entry	ICD 11	Status	REF
Acute respiratory distress syndrome	CB00	Investigative	[1]
Myocardial reperfusion injury	NB31	Investigative	[1]
Sepsis	1G40-1G41	Investigative	[1]
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Drug Type

Aptamer

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

740.9

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C40H48N6O6S
IUPAC Name: 3-[3-[2-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]sulfamoyl]phenyl]phenyl]propanoic acid
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(CC1)CN(CCN(CC2=CN=CN2C)C3=CC=C(C=C3)C#N)S(=O)(=O)C4=CC=CC=C4C5=CC=CC(=C5)CCC(=O)O
InChI: InChI=1S/C40H48N6O6S/c1-40(2,3)52-39(49)44-20-18-32(19-21-44)27-46(23-22-45(28-35-26-42-29-43(35)4)34-15-12-31(25-41)13-16-34)53(50,51)37-11-6-5-10-36(37)33-9-7-8-30(24-33)14-17-38(47)48/h5-13,15-16,24,26,29,32H,14,17-23,27-28H2,1-4H3,(H,47,48)
InChIKey: IQLSFMXNAXIRFW-UHFFFAOYSA-N