Details of the Drug

General Information of Drug (ID: DM4TOGU)

Drug Name
Benzanilide compound 1
Synonyms PMID26882240-Compound-21A
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 515.6
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C32H29N5O2
IUPAC Name
4-[[4-(2-aminopyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[4-(2-phenylethynyl)phenyl]benzamide
Canonical SMILES
C1CN(CCN1CC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C#CC4=CC=CC=C4)C(=O)C5=C(N=CC=C5)N
InChI
InChI=1S/C32H29N5O2/c33-30-29(7-4-18-34-30)32(39)37-21-19-36(20-22-37)23-26-10-14-27(15-11-26)31(38)35-28-16-12-25(13-17-28)9-8-24-5-2-1-3-6-24/h1-7,10-18H,19-23H2,(H2,33,34)(H,35,38)
InChIKey
YPMOWWPVPPPBET-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
101913833
ChEBI ID
CHEMBL3335424
TTD ID
D0AY8W
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hypoxia-inducible factor 1 (HIF-1) TTUX68I NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Hypoxia-inducible factor (HIF) inhibitors: a patent survey (2011-2015).Expert Opin Ther Pat. 2016;26(3):309-22.