Details of the Drug

General Information of Drug (ID: DMWDNOK)

Drug Name
REVERSINE
Synonyms
Reversine; 656820-32-5; 2-(4-Morpholinoanilino)-6-cyclohexylaminopurine; UNII-Z499CLJ023; CHEMBL188343; CHEBI:70723; ZFLJHSQHILSNCM-UHFFFAOYSA-N; Z499CLJ023; N~6~-Cyclohexyl-N~2~-(4-Morpholin-4-Ylphenyl)-9h-Purine-2,6-Diamine; IN1127; 9H-Purine-2,6-diamine,N6-cyclohexyl-N2-[4-(4-morpholinyl)phenyl]-; C21H27N7O; N6-cyclohexyl-N2-(4-morpholinophenyl)-7H-purine-2,6-diamine; N(6)-cyclohexyl-N(2)-[4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine; 2vgo; Reversine(HPLC); AD5; AC1L4OI2; AC1Q4YB4; MLS006010275; SCHEMBL1800790
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) 393.5
Logarithm of the Partition Coefficient (xlogp) 3.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C21H27N7O
IUPAC Name
6-N-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
Canonical SMILES
C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)N5CCOCC5
InChI
InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
InChIKey
ZFLJHSQHILSNCM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
210332
ChEBI ID
CHEMBL188343
CAS Number
656820-32-5
UNII
Z499CLJ023
DrugBank ID
DB07340
TTD ID
D00JMT
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [1]
ERK activator kinase 1 (MEK1) TTIDAPM MP2K1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Reversine and its 2-substituted adenine derivatives as potent and selective A3 adenosine receptor antagonists. J Med Chem. 2005 Jul 28;48(15):4910-8.
2 Reversine increases the plasticity of lineage-committed mammalian cells. Proc Natl Acad Sci U S A. 2007 Jun 19;104(25):10482-7.