Details of the Drug

General Information of Drug (ID: DM6DRFC)

Drug Name
NVP 231
Synonyms NVP231; NVP-231
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 431.6
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C25H25N3O2S
IUPAC Name
N-(2-benzamido-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
Canonical SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC5=C(C=C4)N=C(S5)NC(=O)C6=CC=CC=C6
InChI
InChI=1S/C25H25N3O2S/c29-22(18-4-2-1-3-5-18)28-24-27-20-7-6-19(11-21(20)31-24)26-23(30)25-12-15-8-16(13-25)10-17(9-15)14-25/h1-7,11,15-17H,8-10,12-14H2,(H,26,30)(H,27,28,29)
InChIKey
MVSSJPGNLQPWSW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4096211
CAS Number
362003-83-6
TTD ID
D0S9JG
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Ceramide kinase (CERK) TT9XRNV CERK1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6668).
2 Targeting ceramide metabolism with a potent and specific ceramide kinase inhibitor. Mol Pharmacol. 2008 Oct;74(4):925-32.