Details of the Drug

General Information of Drug (ID: DMY37VQ)

Drug Name
PMID30107136-Compound-Example1
Indication
Disease Entry ICD 11 Status REF
Hepatitis DB97.Z Patented [1]
Human immunodeficiency virus infection 1C62 Patented [1]
Infectious disease 1A00-CA43.1 Patented [1]
Solid tumour/cancer 2A00-2F9Z Patented [1]
Drug Type
Small molecule immunotherapy
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 419.5
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H29N3O3
IUPAC Name
N-[2-[[2-methoxy-6-[(2-methyl-3-phenylphenyl)methoxy]pyridin-3-yl]methylamino]ethyl]acetamide
Canonical SMILES
CC1=C(C=CC=C1C2=CC=CC=C2)COC3=NC(=C(C=C3)CNCCNC(=O)C)OC
InChI
InChI=1S/C25H29N3O3/c1-18-22(10-7-11-23(18)20-8-5-4-6-9-20)17-31-24-13-12-21(25(28-24)30-3)16-26-14-15-27-19(2)29/h4-13,26H,14-17H2,1-3H3,(H,27,29)
InChIKey
JEDPSOYOYVELLZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
117951478
ChEBI ID
CHEMBL4089730
TTD ID
D0WQ9X
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Programmed cell death 1 ligand 1 (PD-L1) TT8ZLTI PD1L1_HUMAN Inhibitor [1]
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Molecular Expression Atlas of This Drug

The Studied Disease Hepatitis
ICD Disease Classification DB97.Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Programmed cell death 1 ligand 1 (PD-L1) DTT CD274 4.38E-07 0.37 2.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 A patent review on PD-1/PD-L1 antagonists: small molecules, peptides, and macrocycles (2015-2018).Expert Opin Ther Pat. 2018 Sep;28(9):665-678.