Details of the Drug

General Information of Drug (ID: DMBIK28)

Drug Name
PMID30107136-Compound-Example8
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): 4 Molecular Weight (mw) 765.3
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 18
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C41H47ClF2N4O6
IUPAC Name
5-[[4-chloro-5-[[3-[3-[3-(3,3-difluoropyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
Canonical SMILES
CC1=C(C=CC=C1C2=C(C(=CC=C2)OCCCN3CCC(C3)(F)F)C)COC4=C(C=C(C(=C4)OCC5=CC(=CN=C5)C#N)CN(C)C(CO)(CO)CO)Cl
InChI
InChI=1S/C41H47ClF2N4O6/c1-28-32(7-4-8-34(28)35-9-5-10-37(29(35)2)52-14-6-12-48-13-11-41(43,44)24-48)23-54-39-17-38(53-22-31-15-30(18-45)19-46-20-31)33(16-36(39)42)21-47(3)40(25-49,26-50)27-51/h4-5,7-10,15-17,19-20,49-51H,6,11-14,21-27H2,1-3H3
InChIKey
KNCHTQJZTIPCIA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
129019689
ChEBI ID
CHEMBL4636767
TTD ID
D04ESH
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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.