Details of the Drug

General Information of Drug (ID: DMIXUM3)

Drug Name

VPC03090-P

Synonyms

VPC-03090-P; VPC 03090-P

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)

369.4

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C19H32NO4P
IUPAC Name: [1-amino-3-(3-octylphenyl)cyclobutyl]methyl dihydrogen phosphate
Canonical SMILES: CCCCCCCCC1=CC(=CC=C1)C2CC(C2)(COP(=O)(O)O)N
InChI: InChI=1S/C19H32NO4P/c1-2-3-4-5-6-7-9-16-10-8-11-17(12-16)18-13-19(20,14-18)15-24-25(21,22)23/h8,10-12,18H,2-7,9,13-15,20H2,1H3,(H2,21,22,23)
InChIKey: LNMFICMTNRORPU-UHFFFAOYSA-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 4 (S1PR4)	TTZ8C5Q	S1PR4_HUMAN	Agonist	[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: 6992).
2	Characterization of a sphingosine 1-phosphate receptor antagonist prodrug. J Pharmacol Exp Ther. 2011 Sep;338(3):879-89.