Details of the Drug

General Information of Drug (ID: DMP59OX)

Drug Name
PMID27376512-Compound-Figure2aExample1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 438.9
Topological Polar Surface Area (xlogp) 1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C16H19ClN8O3S
IUPAC Name
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[2-[(4-chloropyrimidin-2-yl)amino]ethylsulfanylmethyl]oxolane-3,4-diol
Canonical SMILES
C1=CN=C(N=C1Cl)NCCSC[C@H]2[C@@H]([C@@H]([C@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
InChI
InChI=1S/C16H19ClN8O3S/c17-9-1-2-19-16(24-9)20-3-4-29-5-8-11(26)12(27)15(28-8)25-7-23-10-13(18)21-6-22-14(10)25/h1-2,6-8,11-12,15,26-27H,3-5H2,(H2,18,21,22)(H,19,20,24)/t8-,11-,12-,15-/m0/s1
InChIKey
ZWBSJRQJKXXDKA-REXDEQPNSA-N
Cross-matching ID
PubChem CID
71521835
TTD ID
D01LUJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA [cytosine-5]-methyltransferase 3-like (DNMT3L) TT3FDAV DNM3L_HUMAN Inhibitor [1]
DNA [cytosine-5]-methyltransferase 3A (DNMT3A) TTJUALD DNM3A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 DNA methyltransferase inhibitors: an updated patent review (2012-2015).Expert Opin Ther Pat. 2016 Sep;26(9):1017-30.