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]
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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
TTD ID: D05KEE

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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Molecular Interaction Atlas (MIA)

MIA Detail

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: 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.