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]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

221.25

Topological Polar Surface Area (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.
3	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4	AZD7648 is a potent and selective DNA-PK inhibitor that enhances radiation, chemotherapy and olaparib activity. Nat Commun. 2019 Nov 7;10(1):5065.
5	Targeted polypharmacology: discovery of dual inhibitors of tyrosine and phosphoinositide kinases. Nat Chem Biol. 2008 Nov;4(11):691-9.
6	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.
7	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.
8	A pharmacological map of the PI3-K family defines a role for p110alpha in insulin signaling. Cell. 2006 May 19;125(4):733-47.
9	1-substituted (Dibenzo[b,d]thiophen-4-yl)-2-morpholino-4H-chromen-4-ones endowed with dual DNA-PK/PI3-K inhibitory activity. J Med Chem. 2013 Aug 22;56(16):6386-401.
10	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.