Details of the Drug

General Information of Drug (ID: DMC92ER)

Drug Name

KSG-504

Synonyms

4(R)-[N-(3-Methoxypropyl)-N-pentylcarbamoyl]-5-(2-naphthylsulfonyl)pentanoic acid L-arginine salt monohydrate

Indication

Disease Entry	ICD 11	Status	REF
Pancreatic malfunction	DC30-DC3Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
4

Molecular Weight

669.8

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

20

Hydrogen Bond Donor Count

6

Hydrogen Bond Acceptor Count

11

Chemical Identifiers

Formula: C31H51N5O9S
IUPAC Name: 2-amino-5-(diaminomethylideneamino)pentanoic acid;5-[3-methoxypropyl(pentyl)amino]-4-(naphthalen-2-ylsulfonylmethyl)-5-oxopentanoic acid;hydrate
Canonical SMILES: CCCCCN(CCCOC)C(=O)C(CCC(=O)O)CS(=O)(=O)C1=CC2=CC=CC=C2C=C1.C(CC(C(=O)O)N)CN=C(N)N.O
InChI: InChI=1S/C25H35NO6S.C6H14N4O2.H2O/c1-3-4-7-15-26(16-8-17-32-2)25(29)22(12-14-24(27)28)19-33(30,31)23-13-11-20-9-5-6-10-21(20)18-23;7-4(5(11)12)2-1-3-10-6(8)9;/h5-6,9-11,13,18,22H,3-4,7-8,12,14-17,19H2,1-2H3,(H,27,28);4H,1-3,7H2,(H,11,12)(H4,8,9,10);1H2
InChIKey: XIGWXYNWZKIGCQ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholecystokinin receptor type A (CCKAR)	TTCG0AL	CCKAR_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Pancreatic malfunction

ICD Disease Classification

DC30-DC3Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cholecystokinin receptor type A (CCKAR)	DTT	CCKAR	9.99E-01	-0.03	-0.2

Molecular Expression Atlas (MEA)

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References

1	Effects of KSG-504, a new CCK-A receptor antagonist, on gallbladder and gastrointestinal functions. Nihon Yakurigaku Zasshi. 1996 Jan;107(1):33-44.