Details of the Drug

General Information of Drug (ID: DMQ6WEN)

Drug Name
PMID28048944-Compound-11
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 556.6
Topological Polar Surface Area (xlogp) 3.7
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C30H25FN4O4S
IUPAC Name
4-(aminomethyl)-N-(3-fluoropyridin-4-yl)-3-[3-[[4-(2-oxooxolan-3-yl)sulfanylbenzoyl]amino]phenyl]benzamide
Canonical SMILES
C1COC(=O)C1SC2=CC=C(C=C2)C(=O)NC3=CC=CC(=C3)C4=C(C=CC(=C4)C(=O)NC5=C(C=NC=C5)F)CN
InChI
InChI=1S/C30H25FN4O4S/c31-25-17-33-12-10-26(25)35-29(37)20-4-5-21(16-32)24(15-20)19-2-1-3-22(14-19)34-28(36)18-6-8-23(9-7-18)40-27-11-13-39-30(27)38/h1-10,12,14-15,17,27H,11,13,16,32H2,(H,34,36)(H,33,35,37)
InChIKey
QKLHHIYLYLZRFM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
76955629
TTD ID
D0T0RV

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.