Details of the Drug

General Information of Drug (ID: DMZIKN6)

Drug Name
PMID27376512-Compound-Figure3CG
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 546.7
Logarithm of the Partition Coefficient (xlogp) 6.9
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C34H38N6O
IUPAC Name
N-(3-phenylpropyl)-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)NCCCC4=CC=CC=C4)CCNC5=CC=NC6=CC=CC=C65
InChI
InChI=1S/C34H38N6O/c1-2-7-26(8-3-1)9-6-17-37-34-30-13-12-28(23-33(30)38-25-39-34)41-24-27-15-20-40(21-16-27)22-19-36-32-14-18-35-31-11-5-4-10-29(31)32/h1-5,7-8,10-14,18,23,25,27H,6,9,15-17,19-22,24H2,(H,35,36)(H,37,38,39)
InChIKey
DPNGRMNVFKZZSM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
117967861
ChEBI ID
CHEMBL4096360
TTD ID
D03LZO
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

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.