Details of the Drug

General Information of Drug (ID: DM1KJAQ)

Drug Name
PMID27841036-Compound-38
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 418.5
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H26N4O3
IUPAC Name
14-methoxy-9-[(4-methylpiperazin-1-yl)methyl]-9,19-diazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),2(6),7(11),13(18),14,16-hexaene-8,10-dione
Canonical SMILES
CN1CCN(CC1)CN2C(=O)C3=C(C2=O)C4=C(C5=C3CCC5)NC6=C4C(=CC=C6)OC
InChI
InChI=1S/C24H26N4O3/c1-26-9-11-27(12-10-26)13-28-23(29)18-14-5-3-6-15(14)22-20(21(18)24(28)30)19-16(25-22)7-4-8-17(19)31-2/h4,7-8,25H,3,5-6,9-13H2,1-2H3
InChIKey
CTLOSZHDGZLOQE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24780387
ChEBI ID
CHEMBL4297461
CAS Number
916574-83-9
UNII
B68083E4YG
DrugBank ID
DB14882
TTD ID
D06VZX
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Poly [ADP-ribose] polymerase (PARP) TTEBCY8 NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 PARP inhibitors as antitumor agents: a patent update (2013-2015).Expert Opin Ther Pat. 2017 Mar;27(3):363-382.