Details of the Drug

General Information of Drug (ID: DM68JNY)

Drug Name

PI1

Synonyms

CHEMBL1801361; GTPL5814; SCHEMBL2383164; BDBM50348617

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)

423.9

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C24H26ClN3O2
IUPAC Name: 3-[5-(4-chlorophenyl)-6-methoxyimidazo[1,2-b]isoindol-5-yl]-N,N-diethylpropanamide
Canonical SMILES: CCN(CC)C(=O)CCC1(C2=C(C=CC=C2OC)C3=NC=CN31)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C24H26ClN3O2/c1-4-27(5-2)21(29)13-14-24(17-9-11-18(25)12-10-17)22-19(7-6-8-20(22)30-3)23-26-15-16-28(23)24/h6-12,15-16H,4-5,13-14H2,1-3H3
InChIKey: YBTRRYYNHWVJLG-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuropeptide S receptor (NPSR)	TTV1C0Z	NPSR1_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

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: 5814).
2	Tricyclic imidazole antagonists of the Neuropeptide S Receptor. Bioorg Med Chem Lett. 2010 Aug 1;20(15):4704-8.