Details of the Drug

General Information of Drug (ID: DMG1YZQ)

Drug Name
VCP-28
Synonyms VCP-28; CHEMBL399774; BDBM50292322; N6-(2,2,5,5-tetramethylpyrrolidin-1-yloxyl-3-ylmethyl)adenosine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 421.5
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C19H29N6O5
Canonical SMILES
CC1(CC(C(N1[O])(C)C)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C
InChI
InChI=1S/C19H29N6O5/c1-18(2)5-10(19(3,4)25(18)29)6-20-15-12-16(22-8-21-15)24(9-23-12)17-14(28)13(27)11(7-26)30-17/h8-11,13-14,17,26-28H,5-7H2,1-4H3,(H,20,21,22)/t10?,11-,13-,14-,17-/m1/s1
InChIKey
QFFVFNDFHJHEHU-QIFOKDCASA-N
Cross-matching ID
PubChem CID
44442164
TTD ID
D0Z7BC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A1 receptor (ADORA1) TTK25J1 AA1R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and evaluation of new N6-substituted adenosine-5'-N-methylcarboxamides as A3 adenosine receptor agonists. Bioorg Med Chem. 2010 May 1;18(9):3078-87.