Details of the Drug

General Information of Drug (ID: DM79ZOV)

Drug Name

2-Morpholin-4-yl-pyrimido[2,1-a]isoquinolin-4-one

Synonyms

Compound 401; 168425-64-7; 2-morpholino-4H-pyrimido[2,1-a]isoquinolin-4-one; 2-(morpholin-4-yl)pyrimido[2,1-a]isoquinolin-4-one; CHEMBL179242; 2-(4-MORPHOLINYL)-4H-PYRIMIDO[2,1-A]ISOQUINOLIN-4-ONE; Compound401; 2-Morpholin-4-yl-pyrimido[2,1-a]isoquinolin-4-one; SCHEMBL10092321; KS-00001DEG; CTK4D2994; DTXSID20434626; MolPort-023-276-726; HMS3229D15; EX-A1016; BCP04303; BDBM50159620; ZINC13608047; AKOS016369524; CS-5624; NCGC00378805-02; HY-19341; KB-224235; M2537; B7337; S-7713; J-010456

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)

281.31

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H15N3O2
IUPAC Name: 2-morpholin-4-ylpyrimido[2,1-a]isoquinolin-4-one
Canonical SMILES: C1COCCN1C2=CC(=O)N3C=CC4=CC=CC=C4C3=N2
InChI: InChI=1S/C16H15N3O2/c20-15-11-14(18-7-9-21-10-8-18)17-16-13-4-2-1-3-12(13)5-6-19(15)16/h1-6,11H,7-10H2
InChIKey: BVRDQVRQVGRNHG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10039361
CAS Number: 168425-64-7
TTD ID: D0T0BY

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	[1]

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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
Serine/threonine-protein kinase mTOR (mTOR)	DTT	MTOR	2.16E-05	-0.44	-2.3

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	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.