Details of the Drug

General Information of Drug (ID: DMVUEZI)

Drug Name
PMID20684608C35
Synonyms GTPL8209; BDBM50324574
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) 475.6
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C27H33N5O3
IUPAC Name
(3R)-6-methoxy-N-[2-[(1-methylpiperidin-4-yl)methoxy]-4-(1H-pyrazol-4-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
Canonical SMILES
CN1CCC(CC1)COC2=C(C=CC(=C2)C3=CNN=C3)NC(=O)[C@H]4CC5=C(CN4)C=CC(=C5)OC
InChI
InChI=1S/C27H33N5O3/c1-32-9-7-18(8-10-32)17-35-26-13-19(22-15-29-30-16-22)4-6-24(26)31-27(33)25-12-21-11-23(34-2)5-3-20(21)14-28-25/h3-6,11,13,15-16,18,25,28H,7-10,12,14,17H2,1-2H3,(H,29,30)(H,31,33)/t25-/m1/s1
InChIKey
GFWDPXHTWJXOEI-RUZDIDTESA-N
Cross-matching ID
PubChem CID
46864283
TTD ID
D0R3MO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Large tumor suppressor homolog 2 (LATS2) TTML7FG LATS2_HUMAN Inhibitor [1]
NDR1 protein kinase (STK38) TT27XFN STK38_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 Tetrahydroisoquinoline derivatives as highly selective and potent Rho kinase inhibitors. J Med Chem. 2010 Aug 12;53(15):5727-37.