Details of the Drug

General Information of Drug (ID: DME9Y8Q)

Drug Name
AFD(R)
Synonyms AFD(R); GTPL2937; CHEMBL382739; SCHEMBL12084862; Phosphoric acid (R)-2-methyl-2-amino-4-(4-heptyloxyphenyl)butyl ester; [(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate
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) 373.4
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H32NO5P
IUPAC Name
[(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutyl] dihydrogen phosphate
Canonical SMILES
CCCCCCCOC1=CC=C(C=C1)CC[C@](C)(COP(=O)(O)O)N
InChI
InChI=1S/C18H32NO5P/c1-3-4-5-6-7-14-23-17-10-8-16(9-11-17)12-13-18(2,19)15-24-25(20,21)22/h8-11H,3-7,12-15,19H2,1-2H3,(H2,20,21,22)/t18-/m1/s1
InChIKey
NMRLBSIYIBOLLJ-GOSISDBHSA-N
Cross-matching ID
PubChem CID
10904818
ChEBI ID
CHEMBL382739
TTD ID
D05KEE
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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 Agonist [2]
Sphingosine-1-phosphate receptor 3 (S1PR3) TTDYP7I S1PR3_HUMAN Agonist [2]
Sphingosine-1-phosphate receptor 4 (S1PR4) TTZ8C5Q S1PR4_HUMAN Agonist [3]
Sphingosine-1-phosphate receptor 5 (S1PR5) TTDZCKV S1PR5_HUMAN Agonist [3]
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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: 2937).
2 The immune modulator FTY720 targets sphingosine 1-phosphate receptors. J Biol Chem. 2002 Jun 14;277(24):21453-7.
3 Sphingosine 1-phosphate (S1P) receptor subtypes S1P1 and S1P3, respectively, regulate lymphocyte recirculation and heart rate. J Biol Chem. 2004 Apr 2;279(14):13839-48.