K786-3105 Screening compound: propan-2-yl 2-[({[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylate

K786-3105 Screening compound: propan-2-yl 2-[({[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylate
K786-3105 Screening compound: propan-2-yl 2-[({[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K786-3105
propan-2-yl 2-[({[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylate

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

K786-3105

Molecular Formula

C18H16ClF3N2O3S (C18 H16 ClF3 N2 O3 S)

Compound Name

propan-2-yl 2-[({[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylate

IUPAC name

propan-2-yl 2-[({[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylate

SMILES

CC(C)OC(c1cccnc1SCC(Nc(ccc(C(F)(F)F)c1)c1Cl)=O)=O

InChI

InChI=1S/C18H16ClF3N2O3S/c1-10(2)27-17(26)12-4-3-7-23-16(12)28-9-15(25)24-14-6-5-11(8-13(14)19)18(20,21)22/h3-8,10H,9H2,1-2H3,(H,24,25)

InChI Key

RZOBSVPTCOZHEA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15100724

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.85

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.348

Distribution Coefficient, logD

4.348

Water Solubility, LogSw

-4.41

Polar Surface Area

52.030

Acid Dissociation Constant (pKa)

10.83

Base Dissociation Constant (pKb)

-2.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

K786-3105 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 K786-3105 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K786-3105?
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What is the minimum amount of K786-3105 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K786-3105
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K786-3105
  • 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 K786-3105 available by request