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

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.