Details of the Drug

General Information of Drug (ID: DMAHZR9)

Drug Name
2-(2-Methyl-morpholin-4-yl)-benzo[h]chromen-4-one
Synonyms CHEMBL435507; 2-(2-Methyl-morpholin-4-yl)-benzo[h]chromen-4-one; SCHEMBL3545107
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) 295.3
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H17NO3
IUPAC Name
2-(2-methylmorpholin-4-yl)benzo[h]chromen-4-one
Canonical SMILES
CC1CN(CCO1)C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3
InChI
InChI=1S/C18H17NO3/c1-12-11-19(8-9-21-12)17-10-16(20)15-7-6-13-4-2-3-5-14(13)18(15)22-17/h2-7,10,12H,8-9,11H2,1H3
InChIKey
RFWCIJWQGHFULK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10017389
ChEBI ID
CHEMBL435507
TTD ID
D0X7TB
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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 [1]
Serine/threonine-protein kinase mTOR (mTOR) TTCJG29 MTOR_HUMAN Inhibitor [2]
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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
Serine/threonine-protein kinase mTOR (mTOR) DTT MTOR 2.16E-05 -0.44 -2.3
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Identification of a highly potent and selective DNA-dependent protein kinase (DNA-PK) inhibitor (NU7441) by screening of chromenone libraries. Bioorg Med Chem Lett. 2004 Dec 20;14(24):6083-7.
2 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.