KLB-3

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(CCC5=C4C=CC=C5)N=N3

InChI

InChIKey=JRPTUWBXRMQHRP-UHFFFAOYSA-N

InChI=1S/C19H12N2O/c22-19-14-8-4-3-7-13(14)18-17(19)16-12-6-2-1-5-11(12)9-10-15(16)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 09:25:56 GMT 2023` Edited by `admin` on `Sat Dec 16 09:25:56 GMT 2023`
Record UNII	J3XA9HB374
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

KLB-3

Common Name

English

13H-BENZ(F)INDENO(1,2-C)CINNOLIN-13-ONE, 5,6-DIHYDRO-

Systematic Name

English

11,12-DIAZAPENTACYCLO(11.8.0.0(2,10).0(4,9).0(16,21))HENICOSA-1(13),2(10),4(9),5,7,11,16(21),17,19-NONAEN-3-ONE

Common Name

English

5,6-DIHYDRO-13H-BENZ(F)INDENO(1,2-C)CINNOLIN-13-ONE

Systematic Name

English

Code System Code Type Description

FDA UNII

J3XA9HB374

Created by admin on Sat Dec 16 09:25:56 GMT 2023 , Edited by admin on Sat Dec 16 09:25:56 GMT 2023

PRIMARY

PUBCHEM

44350355

Created by admin on Sat Dec 16 09:25:56 GMT 2023 , Edited by admin on Sat Dec 16 09:25:56 GMT 2023

PRIMARY

CAS

147508-66-5

Created by admin on Sat Dec 16 09:25:56 GMT 2023 , Edited by admin on Sat Dec 16 09:25:56 GMT 2023

PRIMARY

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 = 284.32; IC50 PhIP = 17.6 umol/L. 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: