Metabolite Ponesimod M48 Metabolite

Name

Ponesimod M48 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 388.91
Monoisotopic: 388.1012268

Chemical Formula

C₂₀H₂₁ClN₂O₂S

InChI Key

KMLIDTKNJQFVSS-JLZFKDTQSA-N

InChI

InChI=1S/C20H21ClN2O2S/c1-3-10-22-20-23(16-7-5-4-6-13(16)2)19(25)18(26-20)12-14-8-9-17(24)15(21)11-14/h4-9,11-12,19,24-25H,3,10H2,1-2H3/b18-12-,22-20-

IUPAC Name

(2Z,5Z)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-methylphenyl)-2-(propylimino)-1,3-thiazolidin-4-ol

SMILES

CCC\N=C1/S\C(=C/C2=CC=C(O)C(Cl)=C2)C(O)N1C1=CC=CC=C1C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-edcff22d586d5f968afc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0009000000-177a5917c252b40f82ab
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001s-2339000000-a236899782dd0cf434c8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-5e79f22343721046beaa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0536-7916000000-ba68340bbc844ef565b6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-5934000000-ecb23759bd0569756bb4

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.2061	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.67496	predicted	DeepCCS 1.0 (2019)
[M+Na]+	197.21564	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00883 mg/mL	ALOGPS
logP	4.85	ALOGPS
logP	5.66	Chemaxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.83	Chemaxon
pKa (Strongest Basic)	2.14	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	56.06 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	110.87 m³·mol^-1	Chemaxon
Polarizability	41.52 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Ponesimod M48 Metabolite

Structure for Ponesimod M48 Metabolite

Collision Cross Sections (CCS)