Details of the Drug

General Information of Drug (ID: DMMJ81G)

Drug Name
Tricyclic compound 6
Synonyms PMID28048944-Compound-25
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 333.4
Topological Polar Surface Area (xlogp) 3.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H19N3O2
IUPAC Name
ethyl 2-cyano-3-(9-ethylcarbazol-3-yl)iminopropanoate
Canonical SMILES
CCN1C2=C(C=C(C=C2)N=CC(C#N)C(=O)OCC)C3=CC=CC=C31
InChI
InChI=1S/C20H19N3O2/c1-3-23-18-8-6-5-7-16(18)17-11-15(9-10-19(17)23)22-13-14(12-21)20(24)25-4-2/h5-11,13-14H,3-4H2,1-2H3
InChIKey
ZCSFFBZXCQGHRG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
91895903
TTD ID
D0E9PE

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.