Details of the Drug

General Information of Drug (ID: DMFNQEA)

Drug Name
PD 168368
Synonyms PD168368; PD-168368
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 554.6
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C31H34N6O4
IUPAC Name
(2S)-3-(1H-indol-3-yl)-2-methyl-2-[(4-nitrophenyl)carbamoylamino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide
Canonical SMILES
C[C@](CC1=CNC2=CC=CC=C21)(C(=O)NCC3(CCCCC3)C4=CC=CC=N4)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C31H34N6O4/c1-30(19-22-20-33-26-10-4-3-9-25(22)26,36-29(39)35-23-12-14-24(15-13-23)37(40)41)28(38)34-21-31(16-6-2-7-17-31)27-11-5-8-18-32-27/h3-5,8-15,18,20,33H,2,6-7,16-17,19,21H2,1H3,(H,34,38)(H2,35,36,39)/t30-/m0/s1
InChIKey
AFDXUTWMFMAQJO-PMERELPUSA-N
Cross-matching ID
PubChem CID
9937534
ChEBI ID
CHEMBL329650
TTD ID
D07IAK
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bombesin receptor (BS) TTHYDUM NMBR_HUMAN ; GRPR_HUMAN ; BRS3_HUMAN Antagonist [2]
Gastrin-releasing peptide receptor (GRPR) TTC1MVT GRPR_HUMAN Antagonist [3]
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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-releasing peptide receptor (GRPR) DTT GRPR 6.26E-01 -0.29 -0.6
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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: 621).
2 Characterization of putative GRP- and NMB-receptor antagonist's interaction with human receptors. Peptides. 2009 Aug;30(8):1473-86.
3 Comparative pharmacology of the nonpeptide neuromedin B receptor antagonist PD 168368. J Pharmacol Exp Ther. 1999 Sep;290(3):1202-11.