Details of the Drug

General Information of Drug (ID: DMOJTZD)

Drug Name

4-amino-2-p-tolylisoindoline-1,3-dione

Synonyms

4-Amino-2-p-tolylisoindole-1,3-dione; CHEMBL600405; 20871-07-2; 4-Amino-2-p-tolyl-isoindole-1,3-dione; 4-Amino-2-(p-tolyl)isoindoline-1,3-dione; 4-amino-2-p-tolylisoindoline-1,3-dione; AC1LHA6Z; Oprea1_716953; Oprea1_214378; MolPort-000-151-255; ZINC360744; BDBM50306747; AKOS000727908; MCULE-4928093173; BAS 00084697; KB-189090

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)

252.27

Logarithm of the Partition Coefficient (xlogp)

2.7

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C15H12N2O2
IUPAC Name: 4-amino-2-(4-methylphenyl)isoindole-1,3-dione
Canonical SMILES: CC1=CC=C(C=C1)N2C(=O)C3=C(C2=O)C(=CC=C3)N
InChI: InChI=1S/C15H12N2O2/c1-9-5-7-10(8-6-9)17-14(18)11-3-2-4-12(16)13(11)15(17)19/h2-8H,16H2,1H3
InChIKey: LTZXDGYVXKFIET-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 834731
CAS Number: 20871-07-2
TTD ID: D0ZD4M

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists. J Med Chem. 2010 Feb 25;53(4):1799-809.