Details of the Drug

General Information of Drug (ID: DMB92RA)

Drug Name
PMID26161698-Compound-17
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 229.1
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C10H10Cl2N2
IUPAC Name
2-(5,7-dichloro-1H-indol-3-yl)ethanamine
Canonical SMILES
C1=C(C=C(C2=C1C(=CN2)CCN)Cl)Cl
InChI
InChI=1S/C10H10Cl2N2/c11-7-3-8-6(1-2-13)5-14-10(8)9(12)4-7/h3-5,14H,1-2,13H2
InChIKey
MOPMGVMKLSZZPB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
739323
TTD ID
D0FQ6V

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cyclin-dependent kinase 3 (CDK3) TTMYWL7 CDK3_HUMAN Inhibitor [1]
Cyclin-dependent kinase 4 (CDK4) TT0PG8F CDK4_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
Cyclin-dependent kinase 4 (CDK4) DTT CDK4 3.30E-72 0.65 2.39
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cyclin-dependent kinase inhibitors for cancer therapy: a patent review (2009 - 2014).Expert Opin Ther Pat. 2015;25(9):953-70.