Details of the Drug

General Information of Drug (ID: DMEOVDQ)

Drug Name
PD-170292
Synonyms PD-170292; CHEMBL14153
Indication
Disease Entry ICD 11 Status REF
Obesity 5B81 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 671.8
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C38H49N5O6
IUPAC Name
(3S)-3-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-7-[(2-methylphenyl)carbamoylamino]heptanoic acid
Canonical SMILES
CC1=CC=CC=C1NC(=O)NCCCC[C@@H](CC(=O)O)NC(=O)[C@@](C)(CC2=CNC3=CC=CC=C32)NC(=O)OC4C5CC6CC(C5)CC4C6
InChI
InChI=1S/C38H49N5O6/c1-23-9-3-5-12-31(23)42-36(47)39-14-8-7-10-29(20-33(44)45)41-35(46)38(2,21-28-22-40-32-13-6-4-11-30(28)32)43-37(48)49-34-26-16-24-15-25(18-26)19-27(34)17-24/h3-6,9,11-13,22,24-27,29,34,40H,7-8,10,14-21H2,1-2H3,(H,41,46)(H,43,48)(H,44,45)(H2,39,42,47)/t24?,25?,26?,27?,29-,34?,38+/m0/s1
InChIKey
LMIPXHAXVWAMTP-VUFPLIBQSA-N
Cross-matching ID
PubChem CID
44269000
TTD ID
D06DPS

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 Agonist [1]
Gastrin/cholecystokinin type B receptor (CCKBR) TTVFO0U GASR_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Obesity
ICD Disease Classification 5B81
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 Emerging drugs for obesity: linking novel biological mechanisms to pharmaceutical pipelines. Expert Opin Emerg Drugs. 2005 Aug;10(3):643-60.