Details of the Drug

General Information of Drug (ID: DMGCX7E)

Drug Name
9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
Synonyms CHEMBL209907; 9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione; SCHEMBL5829446; IJHAYZZOYYQESB-UHFFFAOYSA-N; BDBM50192426
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) 252.22
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H8N2O3
IUPAC Name
9-hydroxy-6H-pyrrolo[3,4-c]carbazole-1,3-dione
Canonical SMILES
C1=CC2=C(C=C1O)C3=C(N2)C=CC4=C3C(=O)NC4=O
InChI
InChI=1S/C14H8N2O3/c17-6-1-3-9-8(5-6)11-10(15-9)4-2-7-12(11)14(19)16-13(7)18/h1-5,15,17H,(H,16,18,19)
InChIKey
IJHAYZZOYYQESB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11844342
TTD ID
D0Y3PH

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]
Wee1-like protein kinase (WEE1) TTJFOAL WEE1_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
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 Receptor-based 3D-QSAR studies of checkpoint Wee1 kinase inhibitors. Eur J Med Chem. 2009 Apr;44(4):1383-95.
2 4-Phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione inhibitors of the checkpoint kinase Wee1. Structure-activity relationships for chromophore modific... J Med Chem. 2006 Aug 10;49(16):4896-911.