Details of the Drug

General Information of Drug (ID: DMVQFY4)

Drug Name
VPC23019
Synonyms VPC 23019; VPC-23019
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) 372.4
Logarithm of the Partition Coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C17H29N2O5P
IUPAC Name
[(2R)-2-amino-3-(3-octylanilino)-3-oxopropyl] dihydrogen phosphate
Canonical SMILES
CCCCCCCCC1=CC(=CC=C1)NC(=O)[C@@H](COP(=O)(O)O)N
InChI
InChI=1S/C17H29N2O5P/c1-2-3-4-5-6-7-9-14-10-8-11-15(12-14)19-17(20)16(18)13-24-25(21,22)23/h8,10-12,16H,2-7,9,13,18H2,1H3,(H,19,20)(H2,21,22,23)/t16-/m1/s1
InChIKey
MRUSUGVVWGNKFE-MRXNPFEDSA-N
Cross-matching ID
PubChem CID
11588811
ChEBI ID
CHEMBL228102
TTD ID
D05EDD
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Sphingosine-1-phosphate receptor 1 (S1PR1) TT9JZCK S1PR1_HUMAN Antagonist [2]
Sphingosine-1-phosphate receptor 3 (S1PR3) TTDYP7I S1PR3_HUMAN Antagonist [2]
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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: 3324).
2 Sphingosine 1-phosphate analogs as receptor antagonists. J Biol Chem. 2005 Mar 18;280(11):9833-41.