Details of the Drug

General Information of Drug (ID: DM20AJ4)

Drug Name
VPC-94075
Synonyms Sphingosine kinase inhibitor (vascular disease); Sphingosine kinase inhibitor (vascular disease), University of Virgina
Indication
Disease Entry ICD 11 Status REF
Vascular disease BE2Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 302.8
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H11ClN2OS
IUPAC Name
4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenol
Canonical SMILES
C1=CC(=CC=C1C2=CSC(=N2)NC3=CC=C(C=C3)O)Cl
InChI
InChI=1S/C15H11ClN2OS/c16-11-3-1-10(2-4-11)14-9-20-15(18-14)17-12-5-7-13(19)8-6-12/h1-9,19H,(H,17,18)
InChIKey
ZFGXZJKLOFCECI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
753704
ChEBI ID
CHEBI:92375
CAS Number
312636-16-1
TTD ID
D00YNY

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine kinase 1 (SPHK1) TTOHFIY SPHK1_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Sphingosine kinase 1 (SPHK1) OTWYPBVD SPHK1_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Vascular disease
ICD Disease Classification BE2Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Sphingosine kinase 1 (SPHK1) DTT SPHK1 7.48E-01 -0.01 -0.06
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 6041).
2 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. (Target id: 2204).
3 Pharmacologic manipulation of sphingosine kinase in retinal endothelial cells: implications for angiogenic ocular diseases. Invest Ophthalmol Vis Sci. 2006 Nov;47(11):5022-31. doi: 10.1167/iovs.05-1236.