KW-2450

Investigational

Details

Stereochemistry	ACHIRAL
Molecular Formula	C28H29N5O3S.C7H8O3S
Molecular Weight	687.828
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC1=CC=C(C=C1)S(O)(=O)=O.CC2=C(SC=C2)C(=O)NC3=CC(CN4CCN(CC4)C(=O)CO)=CC=C3\C=C\C5=NNC6=CC=CC=C56

InChI

InChIKey=SIJKXSMUXNJNQM-HRNDJLQDSA-N

InChI=1S/C28H29N5O3S.C7H8O3S/c1-19-10-15-37-27(19)28(36)29-25-16-20(17-32-11-13-33(14-12-32)26(35)18-34)6-7-21(25)8-9-24-22-4-2-3-5-23(22)30-31-24;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,15-16,34H,11-14,17-18H2,1H3,(H,29,36)(H,30,31);2-5H,1H3,(H,8,9,10)/b9-8+;

HIDE SMILES / InChI

Molecular Formula	C28H29N5O3S
Molecular Weight	515.627
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	1
Optical Activity	NONE

Molecular Formula	C7H8O3S
Molecular Weight	172.202
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 07:57:53 GMT 2023` Edited by `admin` on `Sat Dec 16 07:57:53 GMT 2023`
Record UNII	2TRH1EX32K
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

KW-2450

Code

English

2-THIOPHENECARBOXAMIDE, N-(5-((4-(2-HYDROXYACETYL)-1-PIPERAZINYL)METHYL)-2-((1E)-2-(1H-INDAZOL-3-YL)ETHENYL)PHENYL)-3-METHYL-, 4-METHYLBENZENESULFONATE (1:1)

Systematic Name

English

Code System Code Type Description

ChEMBL

CHEMBL3545156