Details of the Drug

General Information of Drug (ID: DMKANOH)

Drug Name

Bis(31/31')[[Cys(31), Nva(34)]NPY(27-36)-NH(2)]

Synonyms

Loxiglumide; LOXIGLUMIDE; 107097-80-3; Loxiglumide [INN]; Loxiglumidum [Latin]; Loxiglumida [Spanish]; CR 1505; CR-1505; CHEMBL206025; (+-)-4-(3,4-Dichlorobenzamido)-N-(3-methoxypropyl)-N-pentylglutaramic acid; 4-(3,4-dichlorobenzamido)-5-((3-methoxypropyl)(pentyl)amino)-5-oxopentanoic acid; (+-)-4-((3,4-Dichlorobenzoyl)amino)-5-((3-methoxypropyl)pentylamino)-5-oxopentanoic acid; D,L-4-(3,4-Dichlorobenzoylamino)-5-(N-3-methoxypropylpentylamino)-5-oxo-pentanoic acid; Loxiglumidum; Loxiglumida; Pentanoic

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): 1

Molecular Weight (mw)

461.4

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

ADMET Property

Clearance: The drug present in the plasma can be removed from the body at the rate of 1 mL/min/kg [2]
Half-life: The concentration or amount of drug in body reduced by one-half in 5.2 hours [2]
Vd: Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.24 L/kg [2]

Chemical Identifiers

Formula: C21H30Cl2N2O5
IUPAC Name: 4-[(3,4-dichlorobenzoyl)amino]-5-[3-methoxypropyl(pentyl)amino]-5-oxopentanoic acid
Canonical SMILES: CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl
InChI: InChI=1S/C21H30Cl2N2O5/c1-3-4-5-11-25(12-6-13-30-2)21(29)18(9-10-19(26)27)24-20(28)15-7-8-16(22)17(23)14-15/h7-8,14,18H,3-6,9-13H2,1-2H3,(H,24,28)(H,26,27)
InChIKey: QNQZBKQEIFTHFZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 60182
ChEBI ID: CHEBI:31785
CAS Number: 107097-80-3
TTD ID: D0O7PT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor (CCKR)	TTKAPQ1	NOUNIPROTAC	Antagonist	[3]
Cholecystokinin receptor type A (CCKAR)	TTCG0AL	CCKAR_HUMAN	Antagonist	[4]
Neuropeptide Y receptor type 5 (NPY5R)	TTY6EWA	NPY5R_HUMAN	Agonist	[5]

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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
Neuropeptide Y receptor type 5 (NPY5R)	DTT	NPY5R	7.49E-01	1.19E-02	0.03

Molecular Expression Atlas (MEA)

MEA Detail

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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: 892).
2	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3	Cholecystokinin receptor antagonist, loxiglumide, inhibits invasiveness of human pancreatic cancer cell lines. FEBS Lett. 1996 Apr 1;383(3):241-4.
4	Role of CCK(A) receptors in postprandial lower esophageal sphincter function in morbidly obese subjects. Dig Dis Sci. 2002 Nov;47(11):2531-7.
5	Bis(31/31')[[Cys(31), Nva(34)]NPY(27-36)-NH(2)]: a neuropeptide Y (NPY) Y(5) receptor selective agonist with a latent stimulatory effect on food intake in rats. Peptides. 2002 Aug;23(8):1485-90.