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Details

Stereochemistry	ABSOLUTE
Molecular Formula	C34H38Cl2N2O6S
Molecular Weight	673.646
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

COC1=CC(=CC(OC)=C1OC)C(=O)N2CCO[C@@](CCN3CCC4(CC3)[S@@+]([O-])CC5=C4C=CC=C5)(C2)C6=CC(Cl)=C(Cl)C=C6

InChI

InChIKey=RWSBBXFLRGQFQP-RKCQUONGSA-N

InChI=1S/C34H38Cl2N2O6S/c1-41-29-18-24(19-30(42-2)31(29)43-3)32(39)38-16-17-44-33(22-38,25-8-9-27(35)28(36)20-25)10-13-37-14-11-34(12-15-37)26-7-5-4-6-23(26)21-45(34)40/h4-9,18-20H,10-17,21-22H2,1-3H3/t33-,45-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C34H38Cl2N2O6S
Molecular Weight	673.646
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 09:08:54 GMT 2023` Edited by `admin` on `Sat Dec 16 09:08:54 GMT 2023`
Record UNII	VGDEDKUKP2
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CS-003 FREE BASE

Code

English

R-113281 FREE BASE

Code

English

((2R)-2-(3,4-DICHLOROPHENYL)-2-(2-(2-OXOSPIRO(1H-2-BENZOTHIOPHENE-3,4'-PIPERIDINE)-1'-YL)ETHYL)MORPHOLIN-4-YL)-(3,4,5-TRIMETHOXYPHENYL)METHANONE

Systematic Name

English

METHANONE, ((2R)-2-(3,4-DICHLOROPHENYL)-2-(2-((2S)-2-OXIDOSPIRO(BENZO(C)THIOPHENE-1(3H),4'-PIPERIDIN)-1'-YL)ETHYL)-4-MORPHOLINYL)(3,4,5-TRIMETHOXYPHENYL)-

Systematic Name

English

MORPHOLINE, 2-(3,4-DICHLOROPHENYL)-2-(2-((2S)-2-OXIDOSPIRO(BENZO(C)THIOPHENE-1(3H),4'-PIPERIDIN)-1'-YL)ETHYL)-4-(3,4,5-TRIMETHOXYBENZOYL)-, (2R)-

Systematic Name

English

MORPHOLINE, 2-(3,4-DICHLOROPHENYL)-2-(2-(2-OXIDOSPIRO(BENZO(C)THIOPHENE-1(3H),4'-PIPERIDIN)-1'-YL)ETHYL)-4-(3,4,5-TRIMETHOXYBENZOYL)-, (R-(R*,S*))-

Systematic Name

English

Code System Code Type Description

CAS

191672-52-3

Created by admin on Sat Dec 16 09:08:54 GMT 2023 , Edited by admin on Sat Dec 16 09:08:54 GMT 2023

PRIMARY

FDA UNII

VGDEDKUKP2

Created by admin on Sat Dec 16 09:08:54 GMT 2023 , Edited by admin on Sat Dec 16 09:08:54 GMT 2023

PRIMARY

PUBCHEM

9831641

Created by admin on Sat Dec 16 09:08:54 GMT 2023 , Edited by admin on Sat Dec 16 09:08:54 GMT 2023

PRIMARY

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ACTIVE MOIETY

Comments:

KN1 binding IC50 nM = 21; KN2 binding IC50 nM = 3.1; KN3 binding IC50 nM = 0.72