Details of the Drug

General Information of Drug (ID: DM3FH02)

Drug Name
Ethyl 1-[(1H-benzimidazol-2(3H)one-5-yl)sulfonyl]-1H-pyrrole-2-carboxylate
Synonyms
2-(Morpholin-4-yl)-benzo[h]chromen-4-one; 154447-35-5; NU7026; NU 7026; DNA-PK Inhibitor II; NU-7026; 2-morpholino-4H-benzo[h]chromen-4-one; LY293646; LY-293646; 2-(4-Morpholinyl)-4H-naphthol[1,2-b]pyran-4-one; 2-(4-morpholinyl)-4H-naphtho[1,2-b]pyran-4-one; CHEMBL104468; AK186905; DNA-Dependent Protein Kinase Inhibitor II; 2-morpholin-4-ylbenzo[h]chromen-4-one; SCHEMBL610237; ZINC9230; GTPL5959; KS-00000XHI; CTK0E7833; CHEBI:92165; DTXSID10432010; AOB2835; MolPort-009-019-548; HMS3229C11; EX-A1100; BCP04736; IN1364; s2893
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) 281.3
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H15NO3
IUPAC Name
2-morpholin-4-ylbenzo[h]chromen-4-one
Canonical SMILES
C1COCCN1C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3
InChI
InChI=1S/C17H15NO3/c19-15-11-16(18-7-9-20-10-8-18)21-17-13-4-2-1-3-12(13)5-6-14(15)17/h1-6,11H,7-10H2
InChIKey
KKTZALUTXUZPSN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9860529
ChEBI ID
CHEMBL92165
CAS Number
154447-35-5
TTD ID
D0W1ST
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
DNA-dependent protein kinase catalytic (PRKDC) TTK3PY9 PRKDC_HUMAN Inhibitor [2]
Human immunodeficiency virus Reverse transcriptase (HIV RT) TT84ETX POL_HV1B1 Inhibitor [1]
PI3-kinase delta (PIK3CD) TTGBPJE PK3CD_HUMAN Inhibitor [3]
PI3-kinase gamma (PIK3CG) TTHBTOP PK3CG_HUMAN Inhibitor [3]
PI3K p110 beta messenger RNA (PIK3CB mRNA) TT9H4P3 PK3CB_HUMAN Inhibitor [3]
Serine/threonine-protein kinase mTOR (mTOR) TTCJG29 MTOR_HUMAN Inhibitor [4]
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
PI3-kinase gamma (PIK3CG) DTT PIK3CG 1.98E-01 -0.05 -0.55
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Computer-assisted design, synthesis and biological evaluation of novel pyrrolyl heteroaryl sulfones targeted at HIV-1 reverse transcriptase as non-nucleoside inhibitors. Bioorg Med Chem. 2000 Sep;8(9):2305-9.
2 Discovery of potent chromen-4-one inhibitors of the DNA-dependent protein kinase (DNA-PK) using a small-molecule library approach. J Med Chem. 2005 Dec 1;48(24):7829-46.
3 LY294002-geldanamycin heterodimers as selective inhibitors of the PI3K and PI3K-related family. Bioorg Med Chem Lett. 2001 Apr 9;11(7):909-13.
4 Selective benzopyranone and pyrimido[2,1-a]isoquinolin-4-one inhibitors of DNA-dependent protein kinase: synthesis, structure-activity studies, and... J Med Chem. 2005 Jan 27;48(2):569-85.