Details of the Drug

General Information of Drug (ID: DMI6NJ1)

Drug Name
Isogranulatimide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 276.25
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H8N4O2
IUPAC Name
8-hydroxy-2,4,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(19),3,5,7,11,13,15,17-octaen-10-one
Canonical SMILES
C1=CC=C2C(=C1)C3=C4C(=C(NC4=O)O)C5=CN=CN5C3=N2
InChI
InChI=1S/C15H8N4O2/c20-14-11-9-5-16-6-19(9)13-10(12(11)15(21)18-14)7-3-1-2-4-8(7)17-13/h1-6,20H,(H,18,21)
InChIKey
KUWAFJHRXZRHJH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135418335
CAS Number
219829-00-2
TTD ID
D0Z2CN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Checkpoint kinase-1 (CHK1) TTTU902 CHK1_HUMAN Inhibitor [2]
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
Checkpoint kinase-1 (CHK1) DTT CHEK1 7.22E-191 1.43 4.74
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5991).
2 Synthesis, in vitro antiproliferative activities, and Chk1 inhibitory properties of pyrrolo[3,4-a]carbazole-1,3-diones, pyrrolo[3,4-c]carbazole-1,3... Eur J Med Chem. 2008 Feb;43(2):282-92.