Details of the Drug

General Information of Drug (ID: DMLPMS7)

Drug Name
Tricyclic compound 5
Synonyms PMID28048944-Compound-24
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 470.6
Topological Polar Surface Area (xlogp) 3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C28H30N4O3
IUPAC Name
N-[[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
Canonical SMILES
CCN1CCCC1CNC(=O)C2=CC=CC(=C2)CNC(=O)C3=CC4=C(C=C3)C5=C(C=NC=C5)OC4
InChI
InChI=1S/C28H30N4O3/c1-2-32-12-4-7-23(32)16-31-27(33)20-6-3-5-19(13-20)15-30-28(34)21-8-9-24-22(14-21)18-35-26-17-29-11-10-25(24)26/h3,5-6,8-11,13-14,17,23H,2,4,7,12,15-16,18H2,1H3,(H,30,34)(H,31,33)
InChIKey
PMNRRBVQSVNKLM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
129159126
TTD ID
D0E1KS

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.