K786-7116 Screening compound: 10-(2-chloro-4-fluorobenzyl)-N~8~-[2-(1-cyclohexenyl)ethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

K786-7116 Screening compound: 10-(2-chloro-4-fluorobenzyl)-N~8~-[2-(1-cyclohexenyl)ethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
K786-7116 Screening compound: 10-(2-chloro-4-fluorobenzyl)-N~8~-[2-(1-cyclohexenyl)ethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K786-7116
10-(2-chloro-4-fluorobenzyl)-N~8~-[2-(1-cyclohexenyl)ethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-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

K786-7116

Molecular Formula

C29H26ClFN2O2S (C29 H26 ClFN2 O2 S)

Compound Name

10-(2-chloro-4-fluorobenzyl)-N~8~-[2-(1-cyclohexenyl)ethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

O=C(c(cc1)cc(N2Cc(ccc(F)c3)c3Cl)c1Sc(cccc1)c1C2=O)NCCC1=CCCCC1

InChI

InChI=1S/C29H26ClFN2O2S/c30-24-17-22(31)12-10-21(24)18-33-25-16-20(28(34)32-15-14-19-6-2-1-3-7-19)11-13-27(25)36-26-9-5-4-8-23(26)29(33)35/h4-6,8-13,16-17H,1-3,7,14-15,18H2,(H,32,34)

InChI Key

XGPBSRJFRRRZOV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15101620

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.05

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.873

Distribution Coefficient, logD

6.873

Water Solubility, LogSw

-6.42

Polar Surface Area

39.848

Acid Dissociation Constant (pKa)

14.53

Base Dissociation Constant (pKb)

-2.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

K786-7116 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K786-7116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K786-7116?
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What is the minimum amount of K786-7116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K786-7116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K786-7116
  • 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 K786-7116 available by request