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
TTD ID
D04ESH
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.