Metabolite Zafirlukast metabolite M1

Name

Zafirlukast metabolite M1

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 463.549
Monoisotopic: 463.156576993

Chemical Formula

C₂₅H₂₅N₃O₄S

InChI Key

HNBZIIQASMYNPG-UHFFFAOYSA-N

InChI

InChI=1S/C25H25N3O4S/c1-16-6-4-5-7-24(16)33(30,31)27-25(29)18-9-8-17(23(13-18)32-3)12-19-15-28(2)22-11-10-20(26)14-21(19)22/h4-11,13-15H,12,26H2,1-3H3,(H,27,29)

IUPAC Name

4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-(2-methylbenzenesulfonyl)benzamide

SMILES

COC1=C(CC2=CN(C)C3=C2C=C(N)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C

Reactions

Zafirlukast

Zafirlukast metabolite M1
- Zafirlukast metabolite M1
  
  Zafirlukast metabolite M2
  - Zafirlukast metabolite M2
    
    Zafirlukast metabolite M4
    - Zafirlukast metabolite M4
      
      Zafirlukast metabolite M3

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-08fr-0700900000-58bcb9e001baa26ddf14
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-024i-4900400000-8439eb4014b6ce3636d4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0090000000-cc90c19525fa11df533f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08fu-4600900000-3da5d5912f1b05c77c4d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-6290300000-09de48bf1b959cdbd60b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0007-9842700000-adabef36a805db173c64

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	211.3012659	predicted	DarkChem Lite v0.1.0
[M-H]-	204.36382	predicted	DeepCCS 1.0 (2019)
[M+H]+	212.0444659	predicted	DarkChem Lite v0.1.0
[M+H]+	206.7594	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.1467659	predicted	DarkChem Lite v0.1.0
[M+Na]+	212.6783	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 9628885
ZINC: ZINC000095932630

Predicted Properties

Property	Value	Source
Water Solubility	0.00362 mg/mL	ALOGPS
logP	3.77	ALOGPS
logP	4.14	Chemaxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.35	Chemaxon
pKa (Strongest Basic)	3.44	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	103.42 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	130.38 m³·mol^-1	Chemaxon
Polarizability	49.47 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Zafirlukast metabolite M1

Structure for Zafirlukast metabolite M1

Collision Cross Sections (CCS)