Details of the Drug

General Information of Drug (ID: DM26GBV)

Drug Name

QA1

Synonyms

CHEMBL1210313; GTPL5815; SCHEMBL2407215; BDBM50322839; NCGC00189027-01; NCGC00187765-01; QA1; rac-N-(3-methyl-1-morpholinopentan-3-yl)-N-((1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)cyclohexanecarboxamide; N-(3-methyl-1-morpholinopentan-3-yl)-N-((1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl)cyclohexanecarboxamide

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)

467.6

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C28H41N3O3
IUPAC Name: N-(3-methyl-1-morpholin-4-ylpentan-3-yl)-N-[(1-methyl-2-oxoquinolin-3-yl)methyl]cyclohexanecarboxamide
Canonical SMILES: CCC(C)(CCN1CCOCC1)N(CC2=CC3=CC=CC=C3N(C2=O)C)C(=O)C4CCCCC4
InChI: InChI=1S/C28H41N3O3/c1-4-28(2,14-15-30-16-18-34-19-17-30)31(27(33)22-10-6-5-7-11-22)21-24-20-23-12-8-9-13-25(23)29(3)26(24)32/h8-9,12-13,20,22H,4-7,10-11,14-19,21H2,1-3H3
InChIKey: FWHNGUFKFXDMER-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44156964
TTD ID: D0TX8L

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)

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: 5815).
2	Synthesis and evaluation of a new series of Neuropeptide S receptor antagonists. Bioorg Med Chem Lett. 2010 Aug 1;20(15):4700-3.