Details of the Drug

General Information of Drug (ID: DM6PTOX)

Drug Name
Benzyl phenyl ether derivative 1
Synonyms PMID30107136-Compound-Example19
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): 2 Molecular Weight (mw) 621.9
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C31H26BrClN2O5
IUPAC Name
2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
Canonical SMILES
C1=CC=C(C=C1)C2=CC=CC(=C2Br)COC3=C(C=C(C(=C3)OCC4=CC(=CC=C4)C#N)CNC(CO)C(=O)O)Cl
InChI
InChI=1S/C31H26BrClN2O5/c32-30-23(10-5-11-25(30)22-8-2-1-3-9-22)19-40-29-14-28(39-18-21-7-4-6-20(12-21)15-34)24(13-26(29)33)16-35-27(17-36)31(37)38/h1-14,27,35-36H,16-19H2,(H,37,38)
InChIKey
GSJUKYYDHBOJEP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
132181249
TTD ID
D0B2VS
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
PD-1-PD-L1 interaction (PD-1/PD-L1 PPI) TT23XQV PDCD1_HUMAN-PD1L1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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.