Details of the Drug

General Information of Drug (ID: DMEIG16)

Drug Name
Tricyclic compound 4
Synonyms PMID28048944-Compound-23
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 387.4
Topological Polar Surface Area (xlogp) 2.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C23H21N3O3
IUPAC Name
N-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
Canonical SMILES
CCNC(=O)C1=CC=CC(=C1)CNC(=O)C2=CC3=C(C=C2)C4=C(C=NC=C4)OC3
InChI
InChI=1S/C23H21N3O3/c1-2-25-22(27)16-5-3-4-15(10-16)12-26-23(28)17-6-7-19-18(11-17)14-29-21-13-24-9-8-20(19)21/h3-11,13H,2,12,14H2,1H3,(H,25,27)(H,26,28)
InChIKey
YKJXZODWOQJHCQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
129159093
TTD ID
D0U4LI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Rho-associated protein kinase 2 (ROCK2) TTGWKQJ ROCK2_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
Rho-associated protein kinase 2 (ROCK2) DTT ROCK2 8.76E-01 6.89E-03 0.03
Rho-associated protein kinase 2 (ROCK2) DTT ROCK2 1.39E-02 -0.09 -0.39
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Rho kinase inhibitors: a patent review (2014 - 2016).Expert Opin Ther Pat. 2017 Apr;27(4):507-515.
2 Selective oral ROCK2 inhibitor down-regulates IL-21 and IL-17 secretion in human T cells via STAT3-dependent mechanism. Proc Natl Acad Sci U S A. 2014 Nov 25;111(47):16814-9.
3 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
4 Novel Rho kinase inhibitors with anti-inflammatory and vasodilatory activities. J Pharmacol Exp Ther. 2007 Jan;320(1):89-98.