Details of the Drug

General Information of Drug (ID: DMNO2EP)

Drug Name
PD-140548
Synonyms
CHEMBL356898; CHEMBL2111204; GTPL904; PDSP2_000896; PDSP1_000910; BDBM50033600; BDBM50073729; 140677-01-6; (3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 557.7
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C33H39N3O5
IUPAC Name
(3R)-3-[[(2S)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-4-phenylbutanoic acid
Canonical SMILES
C[C@](CC1=CNC2=CC=CC=C21)(C(=O)N[C@H](CC3=CC=CC=C3)CC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6
InChI
InChI=1S/C33H39N3O5/c1-33(18-25-19-34-28-10-6-5-9-27(25)28,31(39)35-26(17-29(37)38)16-20-7-3-2-4-8-20)36-32(40)41-30-23-12-21-11-22(14-23)15-24(30)13-21/h2-10,19,21-24,26,30,34H,11-18H2,1H3,(H,35,39)(H,36,40)(H,37,38)/t21?,22?,23?,24?,26-,30?,33+/m1/s1
InChIKey
PGOLWKTUHWHYJS-KUAXMQRVSA-N
Cross-matching ID
PubChem CID
9915756
TTD ID
D08EYZ

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 Inhibitor [2]
Gastrin/cholecystokinin type B receptor (CCKBR) TTVFO0U GASR_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) 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
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: 904).
2 Selective ligands for cholecystokinin receptor subtypes CCK-A and CCK-B within a single structural class, Bioorg. Med. Chem. Lett. 3(5):881-884 (1993).