Details of the Drug

General Information of Drug (ID: DM2FTIC)

Drug Name

2-NAP

Synonyms

N-(2-Naphthylsulfonyl)-L-aspartic acid 2-phenylethylamide sodium salt

Indication

Disease Entry	ICD 11	Status	REF
Gastrointestinal disease	DE2Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

426.5

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C22H22N2O5S
IUPAC Name: (3S)-3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid
Canonical SMILES: C1=CC=C(C=C1)CCNC(=O)[C@H](CC(=O)O)NS(=O)(=O)C2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C22H22N2O5S/c25-21(26)15-20(22(27)23-13-12-16-6-2-1-3-7-16)24-30(28,29)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14,20,24H,12-13,15H2,(H,23,27)(H,25,26)/t20-/m0/s1
InChIKey: VMYREBYTVVSDDK-FQEVSTJZSA-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

Gastrointestinal disease

ICD Disease Classification

DE2Z

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	Unexpected relationship between plasma protein binding and the pharmacodynamics of 2-NAP, a CCK1-receptor antagonist. Br J Clin Pharmacol. 2007 May;63(5):618-22.