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]
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
PubChem CID
9867157
CAS Number
141577-40-4
TTD ID
D0D2UA

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.