K786-9100 Screening compound: N-[(3-methoxyphenyl)methyl]-2-{[2-(trifluoromethyl)phenyl]sulfanyl}quinoline-4-carboxamide

K786-9100 Screening compound: N-[(3-methoxyphenyl)methyl]-2-{[2-(trifluoromethyl)phenyl]sulfanyl}quinoline-4-carboxamide
K786-9100 Screening compound: N-[(3-methoxyphenyl)methyl]-2-{[2-(trifluoromethyl)phenyl]sulfanyl}quinoline-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K786-9100
N-[(3-methoxyphenyl)methyl]-2-{[2-(trifluoromethyl)phenyl]sulfanyl}quinoline-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

K786-9100

Molecular Formula

C25H19F3N2O2S (C25 H19 F3 N2 O2 S)

Compound Name

N-[(3-methoxyphenyl)methyl]-2-{[2-(trifluoromethyl)phenyl]sulfanyl}quinoline-4-carboxamide

IUPAC name

N-[(3-methoxyphenyl)methyl]-2-{[2-(trifluoromethyl)phenyl]sulfanyl}quinoline-4-carboxamide

SMILES

COc1cccc(CNC(c2cc(Sc3c(C(F)(F)F)cccc3)nc3ccccc23)=O)c1

InChI

InChI=1S/C25H19F3N2O2S/c1-32-17-8-6-7-16(13-17)15-29-24(31)19-14-23(30-21-11-4-2-9-18(19)21)33-22-12-5-3-10-20(22)25(26,27)28/h2-14H,15H2,1H3,(H,29,31)

InChI Key

LKXIWXLYMDIFOD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15102168

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.527

Distribution Coefficient, logD

6.527

Water Solubility, LogSw

-5.97

Polar Surface Area

39.616

Acid Dissociation Constant (pKa)

13.37

Base Dissociation Constant (pKb)

7.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

K786-9100 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K786-9100 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K786-9100?
Check Price and Availability of K786-9100, 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 K786-9100 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K786-9100
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K786-9100
  • 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 K786-9100 available by request