Details of the Drug

General Information of Drug (ID: DMU2X59)

Drug Name
PMID16539403C15b
Synonyms GTPL8194; BDBM50184490
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) 359.4
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H21N5O
IUPAC Name
3-[6-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)benzimidazol-1-yl]propan-1-ol
Canonical SMILES
C1CC2=C(C(=NN2C1)C3=CC=CC=N3)C4=CC5=C(C=C4)N=CN5CCCO
InChI
InChI=1S/C21H21N5O/c27-12-4-10-25-14-23-16-8-7-15(13-19(16)25)20-18-6-3-11-26(18)24-21(20)17-5-1-2-9-22-17/h1-2,5,7-9,13-14,27H,3-4,6,10-12H2
InChIKey
SYCWRTUPLPDKDX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10361101
TTD ID
D06BDC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
MLK-related kinase (MLTK) TTTUZ3O M3K20_HUMAN Inhibitor [1]
TGF-beta receptor type I (TGFBR1) TTP4520 TGFR1_HUMAN Inhibitor [1]
TGF-beta receptor type II (TGFBR2) TTZE3P7 TGFR2_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
TGF-beta receptor type I (TGFBR1) DTT TGFBR1 2.62E-01 0.27 1.01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Dihydropyrrolopyrazole transforming growth factor-beta type I receptor kinase domain inhibitors: a novel benzimidazole series with selectivity vers... J Med Chem. 2006 Mar 23;49(6):2138-42.