FINGOLIMOD PHOSPHATE ESTER, (S)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C19H34NO5P
Molecular Weight	387.4507
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of FINGOLIMOD PHOSPHATE ESTER, (S)-

SMILES

CCCCCCCCC1=CC=C(CC[C@](N)(CO)COP(O)(O)=O)C=C1

InChI

InChIKey=LRFKWQGGENFBFO-IBGZPJMESA-N

InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C19H34NO5P
Molecular Weight	387.4507
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Targets

Targets

Primary Target	Pharmacology	Potency
Sphingosine 1-phosphate receptor 1 7	Agonist 2,752	2.1 nM [Ki]
Sphingosine 1-phosphate receptor 3 2	Agonist 2,752	5.9 nM [Ki]
Sphingosine 1-phosphate receptor 4 2	Agonist 2,752	23.0 nM [Ki]
Sphingosine 1-phosphate receptor 5 5	Agonist 2,752	2.2 nM [Ki]

Substance Class	Chemical
Record UNII	92YDM6122J
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

FINGOLIMOD PHOSPHATE ESTER, (S)-

Common Name

English

(+)-(S)-FTY 720 PHOSPHATE

Preferred Name

English

1,3-PROPANEDIOL, 2-AMINO-2-(2-(4-OCTYLPHENYL)ETHYL)-, MONO(DIHYDROGEN PHOSPHATE) (ESTER), (2S)-

Systematic Name

English

AML629

Code

English

(S)-FTY 720P

Code

English

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Code System

Code

Type

Description

CAS

402616-26-6

PRIMARY

PUBCHEM

11452022

PRIMARY

FDA UNII

92YDM6122J

PRIMARY

EPA CompTox

DTXSID801127241

PRIMARY

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					F5D2GQ34MY

SPHINGOSINE 1-PHOSPHATE RECEPTOR 3

TARGET -> AGONIST

Comments:

Phase2 clinical trial results of siponimod and ceralifimod suggest that S1P3 and S1P4 targeting are not needed for therapeutic efficacy.

Amount:


					3UW2OFC4M0

SPHINGOSINE 1-PHOSPHATE RECEPTOR 5

TARGET -> AGONIST

Amount:


					71TF1I38OY

SPHINGOSINE 1-PHOSPHATE RECEPTOR 4

TARGET -> AGONIST

Comments:

Phase2 clinical trial results of siponimod and ceralifimod suggest that S1P3 and S1P4 targeting are not needed for therapeutic efficacy.

Amount:


					G72T8FL60W

SPHINGOSINE 1-PHOSPHATE RECEPTOR 1

TARGET -> AGONIST

Comments:

Fingolimod-phosphate initially activates lymphocyte S1P1 via high-affinity receptor binding yet subsequently induces S1P1 down-regulation that prevents lymphocyte egress from lymphoid tissues, thereby reducing autoaggressive lymphocyte infiltration into the central nervous system (CNS).

Amount:

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