Details of the Drug

General Information of Drug (ID: DMC3IN2)

Drug Name
Dihydrodiazepinocarbazolone derivative 1
Synonyms PMID27841036-Compound-26
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 364.5
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H28N4O
IUPAC Name
3,3-dimethyl-16-(2-piperidin-1-ylethyl)-6,7,16-triazatetracyclo[11.2.1.05,15.09,14]hexadeca-1(15),5,9(14),10,12-pentaen-8-one
Canonical SMILES
CC1(CC2=C3C(=NNC(=O)C4=C3C(=CC=C4)N2CCN5CCCCC5)C1)C
InChI
InChI=1S/C22H28N4O/c1-22(2)13-16-20-18(14-22)26(12-11-25-9-4-3-5-10-25)17-8-6-7-15(19(17)20)21(27)24-23-16/h6-8H,3-5,9-14H2,1-2H3,(H,24,27)
InChIKey
LNWPRZVIPZXIHL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71626523
TTD ID
D0P3YA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Poly [ADP-ribose] polymerase 1 (PARP1) TTVDSZ0 PARP1_HUMAN Inhibitor [1]
Poly [ADP-ribose] polymerase 2 (PARP2) TTQ4V96 PARP2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Poly [ADP-ribose] polymerase 1 (PARP1) DTT PARP1 5.01E-05 1.02 2.68
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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.