Details of the Drug

General Information of Drug (ID: DMR2GW1)

Drug Name
Indazolyl-thiadiazolamine derivative 1
Synonyms PMID28048944-Compound-8
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 446.5
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H18N8O2S
IUPAC Name
1-(2-hydroxyethyl)-N-[3-[5-(1H-indazol-5-ylamino)-1,3,4-thiadiazol-2-yl]phenyl]pyrazole-4-carboxamide
Canonical SMILES
C1=CC(=CC(=C1)NC(=O)C2=CN(N=C2)CCO)C3=NN=C(S3)NC4=CC5=C(C=C4)NN=C5
InChI
InChI=1S/C21H18N8O2S/c30-7-6-29-12-15(11-23-29)19(31)24-16-3-1-2-13(8-16)20-27-28-21(32-20)25-17-4-5-18-14(9-17)10-22-26-18/h1-5,8-12,30H,6-7H2,(H,22,26)(H,24,31)(H,25,28)
InChIKey
QFQWUHMXGFJZJO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
122507561
TTD ID
D0G3DM

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.