Details of the Drug

General Information of Drug (ID: DMIUZGY)

Drug Name
PK68
Synonyms 2173556-69-7; SCHEMBL19807982; BCP32187; EX-A4768; PK-68;PK 68; HY-128348; CS-0099048
Indication
Disease Entry ICD 11 Status REF
Inflammation 1A00-CA43.1 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 424.5
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H24N4O3S
IUPAC Name
cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpyridin-3-yl]carbamate
Canonical SMILES
CC1=C(C=C(C=N1)C2=CC3=C(C=C2)N=C(S3)NC(=O)C)NC(=O)OC4CCCCC4
InChI
InChI=1S/C22H24N4O3S/c1-13-19(26-22(28)29-17-6-4-3-5-7-17)10-16(12-23-13)15-8-9-18-20(11-15)30-21(25-18)24-14(2)27/h8-12,17H,3-7H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKey
DRCNWQYEKZTTEW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
134203923
TTD ID
DEV97R

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Receptor-interacting protein 1 (RIPK1) TTAIQSN RIPK1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of potent necroptosis inhibitors targeting RIPK1 kinase activity for the treatment of inflammatory disorder and cancer metastasis. Cell Death Dis. 2019 Jun 24;10(7):493.