Details of the Drug

General Information of Drug (ID: DMSRK2A)

Drug Name
UK-356202
Synonyms compound 13j [PMID: 15149680]; UK-356,202
Indication
Disease Entry ICD 11 Status REF
Myocardial hypertrophy BC45 Clinical trial [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 340.8
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H13ClN4O2
IUPAC Name
3-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]benzoic acid
Canonical SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl
InChI
InChI=1S/C17H13ClN4O2/c18-14-8-21-15(22-17(19)20)13-7-10(4-5-12(13)14)9-2-1-3-11(6-9)16(23)24/h1-8H,(H,23,24)(H4,19,20,21,22)
InChIKey
UXNWIRHZMHGOCE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9885167
CAS Number
223671-94-1
TTD ID
D0G0YZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Urokinase-type plasminogen activator (PLAU) TTGY7WI UROK_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 Myocardial hypertrophy
ICD Disease Classification BC45
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Urokinase-type plasminogen activator (PLAU) DTT PLAU 5.32E-70 1.07 1.82
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Selective urokinase-type plasminogen activator (uPA) inhibitors. Part 3: 1-isoquinolinylguanidines. Bioorg Med Chem Lett. 2004 Jun 21;14(12):3227-30.