Details of the Drug

General Information of Drug (ID: DM625LN)

Drug Name
AG-041R
Synonyms AG-041R; LS-83786; 199800-49-2; GTPL901; MLS006010838; AG041R; CTK8E8139; DTXSID40430968; AG 041R; MolPort-009-019-290; ZINC3930890; NCGC00263225-01; SMR004701765; RT-011212; FT-0773348; J-012912
Indication
Disease Entry ICD 11 Status REF
Ulcerative colitis DD71 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 544.6
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C31H36N4O5
IUPAC Name
2-[(3R)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
Canonical SMILES
CCOC(CN1C2=CC=CC=C2[C@@](C1=O)(CC(=O)NC3=CC=C(C=C3)C)NC(=O)NC4=CC=C(C=C4)C)OCC
InChI
InChI=1S/C31H36N4O5/c1-5-39-28(40-6-2)20-35-26-10-8-7-9-25(26)31(29(35)37,19-27(36)32-23-15-11-21(3)12-16-23)34-30(38)33-24-17-13-22(4)14-18-24/h7-18,28H,5-6,19-20H2,1-4H3,(H,32,36)(H2,33,34,38)/t31-/m1/s1
InChIKey
KOLPMNSDISYEBU-WJOKGBTCSA-N
Cross-matching ID
PubChem CID
9807431
CAS Number
159883-95-1
TTD ID
D07SXO
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gastrin/cholecystokinin type B receptor (CCKBR) TTVFO0U GASR_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Ulcerative colitis
ICD Disease Classification DD71
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Gastrin/cholecystokinin type B receptor (CCKBR) DTT CCKBR 6.53E-01 1.00E-03 4.05E-03
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 901).
2 AG-041R, a gastrin/CCK-B antagonist, stimulates chondrocyte proliferation and metabolism in vitro. Biochem Biophys Res Commun. 2001 May 25;283(5):1118-23.