Details of the Drug

General Information of Drug (ID: DMP7DL6)

Drug Name
PMID27376512-Compound-Figure3CN
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 594.7
Logarithm of the Partition Coefficient (xlogp) 7.7
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C38H38N6O
IUPAC Name
N-[(4-phenylphenyl)methyl]-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine
Canonical SMILES
C1CN(CCC1COC2=CC3=C(C=C2)C(=NC=N3)NCC4=CC=C(C=C4)C5=CC=CC=C5)CCNC6=CC=NC7=CC=CC=C76
InChI
InChI=1S/C38H38N6O/c1-2-6-30(7-3-1)31-12-10-28(11-13-31)25-41-38-34-15-14-32(24-37(34)42-27-43-38)45-26-29-17-21-44(22-18-29)23-20-40-36-16-19-39-35-9-5-4-8-33(35)36/h1-16,19,24,27,29H,17-18,20-23,25-26H2,(H,39,40)(H,41,42,43)
InChIKey
GPQPTJSUKRSGBL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
117968550
ChEBI ID
CHEMBL4099197
TTD ID
D02VTV
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
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.