Details of the Drug

General Information of Drug (ID: DMQ4OTJ)

Drug Name

VPC44116

Synonyms

VPC-44116

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

370.4

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H31N2O4P
IUPAC Name: [(3R)-3-amino-4-(3-octylanilino)-4-oxobutyl]phosphonic acid
Canonical SMILES: CCCCCCCCC1=CC(=CC=C1)NC(=O)[C@@H](CCP(=O)(O)O)N
InChI: InChI=1S/C18H31N2O4P/c1-2-3-4-5-6-7-9-15-10-8-11-16(14-15)20-18(21)17(19)12-13-25(22,23)24/h8,10-11,14,17H,2-7,9,12-13,19H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m1/s1
InChIKey: FMLHSOGKNHADEE-QGZVFWFLSA-N

Cross-matching ID

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]
Sphingosine-1-phosphate receptor 5 (S1PR5)	TTDZCKV	S1PR5_HUMAN	Agonist	[2]

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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: 2930).
2	Synthesis and biological evaluation of gamma-aminophosphonates as potent, subtype-selective sphingosine 1-phosphate receptor agonists and antagonists. Bioorg Med Chem. 2007 Jan 15;15(2):663-77.