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

Details

Stereochemistry	ACHIRAL
Molecular Formula	C18H12N2O
Molecular Weight	272.3007
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

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

SMILES

CC1=C(C=CC=C1)C2=NN=C3C4=CC=CC=C4C(=O)C3=C2

InChI

InChIKey=KKPUXQRFWHNBLA-UHFFFAOYSA-N

InChI=1S/C18H12N2O/c1-11-6-2-3-7-12(11)16-10-15-17(20-19-16)13-8-4-5-9-14(13)18(15)21/h2-10H,1H3

HIDE SMILES / InChI

Molecular Formula	C18H12N2O
Molecular Weight	272.3007
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

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

Approval Year

Substance Class	Chemical
Record UNII	ZB7D2N4DQQ
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

KLB-8

Preferred Name

English

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

Systematic Name

English

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

Systematic Name

English

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Code System

Code

Type

Description

EPA CompTox

DTXSID001228425

PRIMARY

CAS

147508-61-0

PRIMARY

FDA UNII

ZB7D2N4DQQ

PRIMARY

PUBCHEM

2769183

PRIMARY

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Related Record

Type

Details


					TH6K9M9WMM

KLB-1

PARENT -> DERIVATIVE

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:

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