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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:70723
CAS Number: 656820-32-5
UNII: Z499CLJ023
DrugBank ID: DB07340
TTD ID: D00JMT

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.