SB-649868

U.S. Department of Health & Human Services Divider Arrow

National Institutes of Health Divider Arrow

NCATS

Investigational

Investigational

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C26H24FN3O3S
Molecular Weight	477.55
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of SB-649868

Structure Search

SMILES

CC1=NC(C(=O)N2CCCC[C@H]2CNC(=O)C3=C4C=COC4=CC=C3)=C(S1)C5=CC=C(F)C=C5

InChI

InChIKey=ZJXIUGNEAIHSBI-IBGZPJMESA-N

InChI=1S/C26H24FN3O3S/c1-16-29-23(24(34-16)17-8-10-18(27)11-9-17)26(32)30-13-3-2-5-19(30)15-28-25(31)21-6-4-7-22-20(21)12-14-33-22/h4,6-12,14,19H,2-3,5,13,15H2,1H3,(H,28,31)/t19-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C26H24FN3O3S
Molecular Weight	477.55
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:20:50 GMT 2023` Edited by `admin` on `Fri Dec 15 16:20:50 GMT 2023`
Record UNII	1L1V1K2M4V
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

SB-649868

Code

English

GSK649868

Code

English

4-BENZOFURANCARBOXAMIDE, N-(((2S)-1-((5-(4-FLUOROPHENYL)-2-METHYL-4-THIAZOLYL)CARBONYL)-2-PIPERIDINYL)METHYL)-

Systematic Name

English

Code System Code Type Description

CAS

380899-24-1

Created by admin on Fri Dec 15 16:20:50 GMT 2023 , Edited by admin on Fri Dec 15 16:20:50 GMT 2023

PRIMARY

DRUG BANK

DB14822

Created by admin on Fri Dec 15 16:20:50 GMT 2023 , Edited by admin on Fri Dec 15 16:20:50 GMT 2023

PRIMARY

EPA CompTox

DTXSID90191491

Created by admin on Fri Dec 15 16:20:50 GMT 2023 , Edited by admin on Fri Dec 15 16:20:50 GMT 2023

PRIMARY

FDA UNII

1L1V1K2M4V

Created by admin on Fri Dec 15 16:20:50 GMT 2023 , Edited by admin on Fri Dec 15 16:20:50 GMT 2023

PRIMARY

WIKIPEDIA

SB-649868

Created by admin on Fri Dec 15 16:20:50 GMT 2023 , Edited by admin on Fri Dec 15 16:20:50 GMT 2023

PRIMARY

ChEMBL

CHEMBL1272307

Created by admin on Fri Dec 15 16:20:50 GMT 2023 , Edited by admin on Fri Dec 15 16:20:50 GMT 2023

PRIMARY

PUBCHEM

25195495

Created by admin on Fri Dec 15 16:20:50 GMT 2023 , Edited by admin on Fri Dec 15 16:20:50 GMT 2023

PRIMARY

SMS_ID

300000042447

Created by admin on Fri Dec 15 16:20:50 GMT 2023 , Edited by admin on Fri Dec 15 16:20:50 GMT 2023

PRIMARY

Related Record Type Details


					AD890S9AKZ

OREXIN RECEPTOR TYPE 2

TARGET->ANTAGONIST


					D8K8NA4KCA

OREXIN RECEPTOR TYPE 1

TARGET->ANTAGONIST

Related Record Type Details


					BF9TT85M2M

(5S)-6-(BENZOFURAN-4-CARBONYLAMINO)-5-((5-(4-FLUOROPHENYL)-2-METHYL-THIAZOLE-4-CARBONYL)AMINO)HEXANOIC ACID

METABOLITE -> PARENT


					YX9MC54WFM

2-(2-(((2S)-1-(5-(4-FLUOROPHENYL)-2-METHYL-THIAZOLE-4-CARBONYL)-2-PIPERIDYL)METHYLCARBAMOYL)-6-HYDROXY-PHENYL)ACETIC ACID

METABOLITE -> PARENT

Interaction Type:

MAJOR

Qualification:

FECAL

Amount:


					YX9MC54WFM

2-(2-(((2S)-1-(5-(4-FLUOROPHENYL)-2-METHYL-THIAZOLE-4-CARBONYL)-2-PIPERIDYL)METHYLCARBAMOYL)-6-HYDROXY-PHENYL)ACETIC ACID

METABOLITE -> PARENT

Interaction Type:

MAJOR

Qualification:

URINE

Amount:


					YX9MC54WFM

2-(2-(((2S)-1-(5-(4-FLUOROPHENYL)-2-METHYL-THIAZOLE-4-CARBONYL)-2-PIPERIDYL)METHYLCARBAMOYL)-6-HYDROXY-PHENYL)ACETIC ACID

METABOLITE -> PARENT

Qualification:

PLASMA

Amount:


					Y5WE8M2JH9

2-(((2S)-1-(5-(4-FLUOROPHENYL)-2-METHYL-THIAZOLE-4-CARBONYL)-2-PIPERIDYL)METHYL)-3,5-DIHYDROXY-3,4-DIHYDROISOQUINOLIN-1-ONE

METABOLITE -> PARENT

Qualification:

PLASMA

Amount:


					TQ73VEB8CX

((2S)-2-(AMINOMETHYL)-1-PIPERIDINYL)(5-(4-FLUOROPHENYL)-2-METHYL-4-THIAZOLYL)METHANONE

METABOLITE -> PARENT

Qualification:

PLASMA

Amount:


					Y5WE8M2JH9

2-(((2S)-1-(5-(4-FLUOROPHENYL)-2-METHYL-THIAZOLE-4-CARBONYL)-2-PIPERIDYL)METHYL)-3,5-DIHYDROXY-3,4-DIHYDROISOQUINOLIN-1-ONE

METABOLITE -> PARENT

Comments:

The hemiaminal, M98 (GSK2329163), which coeluted with a hydrated metabolite (M101), together represented 4% of the fecal radioactivity (3% of the administered dose).

Qualification:

FECAL


					TQ73VEB8CX

((2S)-2-(AMINOMETHYL)-1-PIPERIDINYL)(5-(4-FLUOROPHENYL)-2-METHYL-4-THIAZOLYL)METHANONE

METABOLITE -> PARENT

Comments:

(<1% of the administered dose)

Qualification:

URINE

Amount:


					U255MWN7R9

2-(((2S)-1-(5-(4-FLUOROPHENYL)-2-METHYL-THIAZOLE-4-CARBONYL)-2-PIPERIDYL)METHYL)-5-HYDROXY-ISOQUINOLIN-1-ONE

METABOLITE -> PARENT

Name	Property Type	Amount	Referenced Substance	Defining	Parameters	References
Tmax	PHARMACOKINETIC				ORAL ADMINISTRATION SINGLE DOSE

Biological Half-life	PHARMACOKINETIC				ORAL ADMINISTRATION SINGLE DOSE