KLB-1

Details

Stereochemistry	ACHIRAL
Molecular Formula	C19H12N2O
Molecular Weight	284.3114
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O=C1C2=C(C=CC=C2)C3=C1C4=C(N=N3)C5=C(CC4)C=CC=C5

InChI

InChIKey=CHTGJTJXFKZQPF-UHFFFAOYSA-N

InChI=1S/C19H12N2O/c22-19-14-8-4-3-7-13(14)18-16(19)15-10-9-11-5-1-2-6-12(11)17(15)20-21-18/h1-8H,9-10H2

HIDE SMILES / InChI

Molecular Formula	C19H12N2O
Molecular Weight	284.3114
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 10:08:00 GMT 2023` Edited by `admin` on `Sat Dec 16 10:08:00 GMT 2023`
Record UNII	TH6K9M9WMM
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

KLB-1

Common Name

English

12,13-DIHYDRO-11H-BENZ(H)INDENO(1,2-C)CINNOLIN-11-ONE

Systematic Name

English

11,12-DIAZAPENTACYCLO(11.8.0.02,10.04,9.014,19)HENICOSA-1,4,6,8,10,12,14,16,18-NONAEN-3-ONE

Systematic Name

English

11H-BENZ(H)INDENO(1,2-C)CINNOLIN-11-ONE, 12,13-DIHYDRO-

Systematic Name

English

Code System Code Type Description

PUBCHEM

6400996

Created by admin on Sat Dec 16 10:08:01 GMT 2023 , Edited by admin on Sat Dec 16 10:08:01 GMT 2023

PRIMARY

CAS

153615-44-2

Created by admin on Sat Dec 16 10:08:01 GMT 2023 , Edited by admin on Sat Dec 16 10:08:01 GMT 2023

PRIMARY

FDA UNII

TH6K9M9WMM

Created by admin on Sat Dec 16 10:08:01 GMT 2023 , Edited by admin on Sat Dec 16 10:08:01 GMT 2023

PRIMARY

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					VFR3BK96HV

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Comments:

Analogue of compound KLB-1 and it?s ability to inhibit growth of PhIP-resistant clones. Molecular weight = 282.30; IC50 PhIP = 40.0 umol/L ; Fold difference = 17.0. Screening used a derivative of the human colorectal cancer cell line, HCT116, that harbors an additional copy of chromosome 3 to correct for mutL homologue 1 deficiency and microsatellite instability.

Amount:


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3-(2-METHYLPHENYL)-5H-INDENO(1,2-C)PYRIDAZIN-5-ONE

DERIVATIVE -> PARENT

Comments:

Analogue of compound KLB-1 and it?s ability to inhibit growth of PhIP-resistant clones. Molecular weight = 272.31; IC50 PhIP = 18.3 umol/L ; Fold difference = 0.9. Screening used a derivative of the human colorectal cancer cell line, HCT116, that harbors an additional copy of chromosome 3 to correct for mutL homologue 1 deficiency and microsatellite instability.

Amount: