Details of the Drug

General Information of Drug (ID: DMQFKBI)

Drug Name
PMID20462760C22
Synonyms GTPL8205; BDBM50319635
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) 367.8
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C20H18ClN3O2
IUPAC Name
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-(cyclopropylamino)-2-phenylacetamide
Canonical SMILES
C1CC1NC(C2=CC=CC=C2)C(=O)NC3=C(C=C4C(=C3)C=CNC4=O)Cl
InChI
InChI=1S/C20H18ClN3O2/c21-16-11-15-13(8-9-22-19(15)25)10-17(16)24-20(26)18(23-14-6-7-14)12-4-2-1-3-5-12/h1-5,8-11,14,18,23H,6-7H2,(H,22,25)(H,24,26)
InChIKey
SKYALJGMRAGHEN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24863112
TTD ID
D0V0KA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
NIMA-related kinase 6 (NEK6) TTHOI91 NEK6_HUMAN Inhibitor [1]
NIMA-related kinase 7 (NEK7) TTJ5SWP NEK7_HUMAN Inhibitor [1]
Rho-associated protein kinase 1 (ROCK1) TTZN7RP ROCK1_HUMAN Inhibitor [1]
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

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Rho-associated protein kinase 2 (ROCK2) DTT ROCK2 1.55E-01 0.12 0.71
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Substituted 2H-isoquinolin-1-one as potent Rho-Kinase inhibitors. Part 1: Hit-to-lead account. Bioorg Med Chem Lett. 2010 Jun 1;20(11):3235-9.