Details of the Drug

General Information of Drug (ID: DMI8217)

Drug Name
PMID22136433C20
Synonyms NSC748497; NSC-748497; KH-CARB13; GTPL8156; BDBM50363167
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 363.2
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H16Cl2N4O
IUPAC Name
7,8-dichloro-9-methyl-1-oxospiro[2,4-dihydropyrido[3,4-b]indole-3,4'-piperidine]-4-carbonitrile
Canonical SMILES
CN1C2=C(C=CC(=C2Cl)Cl)C3=C1C(=O)NC4(C3C#N)CCNCC4
InChI
InChI=1S/C17H16Cl2N4O/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23/h2-3,10,21H,4-7H2,1H3,(H,22,24)
InChIKey
OWAWOKKHZNRHGV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
54613583
TTD ID
D06HVH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Calmodulin-dependent kinase II (CAMKK2) TTV298Y KKCC2_HUMAN Inhibitor [1]
PIM-3 protein kinase (PIM3) TTCGOIN PIM3_HUMAN Inhibitor [1]
Protein kinase N1 (PKN1) TTSL41O PKN1_HUMAN Inhibitor [1]
Serine/threonine-protein kinase pim-1 (PIM1) TTTN5QW PIM1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Serine/threonine-protein kinase pim-1 (PIM1) DTT PIM1 4.83E-01 0.06 0.2
PIM-3 protein kinase (PIM3) DTT PIM3 7.86E-06 0.78 3.44
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 7,8-dichloro-1-oxo-beta-carbolines as a versatile scaffold for the development of potent and selective kinase inhibitors with unusual binding modes. J Med Chem. 2012 Jan 12;55(1):403-13.