Details of the Drug

General Information of Drug (ID: DMU49H6)

Drug Name

4-amino-1,8-naphthalimide

Synonyms

4-Amino-1,8-naphthalimide; 1742-95-6; 4-Aminonaphthalimide; 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE; 6-Amino-1H-benzo[de]isoquinoline-1,3(2H)-dione; 4-Aminonaphthalene-1,8-dicarboximide; Naphthalimide, 4-amino-; DFP 1; 1H-Benz[de]isoquinoline-1,3(2H)-dione, 6-amino-; EINECS 217-110-1; BRN 0177185; 6-aminobenzo[de]isoquinoline-1,3-dione; PARP Inhibitor V, 4-ANI; CHEMBL338790; CHEBI:40071; SSMIFVHARFVINF-UHFFFAOYSA-N; 6-Amino-1H-benz(de)isoquinoline-1,3(2H)-dione; 4-AMINO-1,8 NAPHTHALIMIDE

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)

212.2

Logarithm of the Partition Coefficient (xlogp)

1.3

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C12H8N2O2
IUPAC Name: 6-aminobenzo[de]isoquinoline-1,3-dione
Canonical SMILES: C1=CC2=C(C=CC3=C2C(=C1)C(=O)NC3=O)N
InChI: InChI=1S/C12H8N2O2/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(15)14-12(8)16/h1-5H,13H2,(H,14,15,16)
InChIKey: SSMIFVHARFVINF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1720
ChEBI ID: CHEBI:40071
CAS Number: 1742-95-6
DrugBank ID: DB07096
TTD ID: D03JTS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Poly [ADP-ribose] polymerase 1 (PARP1)	TTVDSZ0	PARP1_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Gene/Protein Processing	[2]

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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
Poly [ADP-ribose] polymerase 1 (PARP1)	DTT	PARP1	5.01E-05	1.02	2.68

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2	Induction of apoptosis by the inhibitors of poly(ADP-ribose)polymerase in HeLa cells. Mol Cell Biochem. 2009 Jan;320(1-2):15-23. doi: 10.1007/s11010-008-9894-2. Epub 2008 Aug 10.