Details of the Drug

General Information of Drug (ID: DMWRVGE)

Drug Name

IC86621

Synonyms

DNA-PK Inhibitor III; 404009-40-1; IC86621; 1-(2-HYDROXY-4-MORPHOLINOPHENYL)ETHANONE; 1-(2-Hydroxy-4-morpholin-4-yl-phenyl)ethanone; CHEMBL1317546; Ethanone, 1-[2-hydroxy-4-(4-morpholinyl)phenyl]-; SCHEMBL600210; GTPL5960; CTK1D4579; CHEBI:95245; DTXSID40431950; MolPort-027-354-881; HMS3229C13; BCP08943; ZINC3817773; BDBM50398036; AR2783; 4512AH; IN1363; AKOS017560291; CCG-206744; NCGC00165807-01; AS-45440; IC 86621; RT-012395; 1-(2-hydroxy-4-morpholinophenyl)ethan-1-one; A-8048; 1-[2-hydroxy-4-(morpholin-4-yl)phenyl]ethan-1-one

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

221.25

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C12H15NO3
IUPAC Name: 1-(2-hydroxy-4-morpholin-4-ylphenyl)ethanone
Canonical SMILES: CC(=O)C1=C(C=C(C=C1)N2CCOCC2)O
InChI: InChI=1S/C12H15NO3/c1-9(14)11-3-2-10(8-12(11)15)13-4-6-16-7-5-13/h2-3,8,15H,4-7H2,1H3
InChIKey: YHKSBKQXCWHTQL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9859309
ChEBI ID: CHEBI:95245
CAS Number: 404009-40-1
TTD ID: D06GNE

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction 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: 5960).
2	Modulation of DNA repair by pharmacological inhibitors of the PIKK protein kinase family. Bioorg Med Chem Lett. 2012 Sep 1;22(17):5352-9.