K786-2113 Screening compound: N-[(5-bromo-2-methoxyphenyl)methyl]-2-oxo-6-(pyrrolidine-1-sulfonyl)-1,2-dihydroquinoline-4-carboxamide

K786-2113 Screening compound: N-[(5-bromo-2-methoxyphenyl)methyl]-2-oxo-6-(pyrrolidine-1-sulfonyl)-1,2-dihydroquinoline-4-carboxamide
K786-2113 Screening compound: N-[(5-bromo-2-methoxyphenyl)methyl]-2-oxo-6-(pyrrolidine-1-sulfonyl)-1,2-dihydroquinoline-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K786-2113
N-[(5-bromo-2-methoxyphenyl)methyl]-2-oxo-6-(pyrrolidine-1-sulfonyl)-1,2-dihydroquinoline-4-carboxamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K786-2113

Molecular Formula

C22H22BrN3O5S (C22 H22 BrN3 O5 S)

Compound Name

N-[(5-bromo-2-methoxyphenyl)methyl]-2-oxo-6-(pyrrolidine-1-sulfonyl)-1,2-dihydroquinoline-4-carboxamide

IUPAC name

N-[(5-bromo-2-methoxyphenyl)methyl]-2-oxo-6-(pyrrolidine-1-sulfonyl)-12-dihydroquinoline-4-carboxamide

SMILES

COc(cc1)c(CNC(C(c(cc(cc2)S(N3CCCC3)(=O)=O)c2N2)=CC2=O)=O)cc1Br

InChI

InChI=1S/C22H22BrN3O5S/c1-31-20-7-4-15(23)10-14(20)13-24-22(28)18-12-21(27)25-19-6-5-16(11-17(18)19)32(29,30)26-8-2-3-9-26/h4-7,10-12H,2-3,8-9,13H2,1H3,(H,24,28)(H,25,27)

InChI Key

VBLVYZVVILSNDJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15100394

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.4

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.071

Distribution Coefficient, logD

3.029

Water Solubility, LogSw

-3.60

Polar Surface Area

89.180

Acid Dissociation Constant (pKa)

8.39

Base Dissociation Constant (pKb)

0.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

K786-2113 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with K786-2113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K786-2113?
Check Price and Availability of K786-2113, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K786-2113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K786-2113
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K786-2113
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of K786-2113 available by request