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]
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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: CHEBI:92165
CAS Number: 154447-35-5
TTD ID: D0W1ST

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.