K786-7131 Screening compound: 10-(2-chloro-4-fluorobenzyl)-N~8~-{3-[3,4-dihydro-2(1H)-isoquinolinyl]propyl}-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

K786-7131 Screening compound: 10-(2-chloro-4-fluorobenzyl)-N~8~-{3-[3,4-dihydro-2(1H)-isoquinolinyl]propyl}-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
K786-7131 Screening compound: 10-(2-chloro-4-fluorobenzyl)-N~8~-{3-[3,4-dihydro-2(1H)-isoquinolinyl]propyl}-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K786-7131
10-(2-chloro-4-fluorobenzyl)-N~8~-{3-[3,4-dihydro-2(1H)-isoquinolinyl]propyl}-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

K786-7131

Molecular Formula

C33H29ClFN3O2S (C33 H29 ClFN3 O2 S)

Compound Name

10-(2-chloro-4-fluorobenzyl)-N~8~-{3-[3,4-dihydro-2(1H)-isoquinolinyl]propyl}-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(2-chloro-4-fluorophenyl)methyl]-10-oxo-N-[3-(1234-tetrahydroisoquinolin-2-yl)propyl]-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)NCCCN(CC1)Cc2c1cccc2

InChI

InChI=1S/C33H29ClFN3O2S/c34-28-19-26(35)12-10-25(28)21-38-29-18-23(11-13-31(29)41-30-9-4-3-8-27(30)33(38)40)32(39)36-15-5-16-37-17-14-22-6-1-2-7-24(22)20-37/h1-4,6-13,18-19H,5,14-17,20-21H2,(H,36,39)

InChI Key

XXKQWUATMVKOED-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15101630

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

586.13

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.821

Distribution Coefficient, logD

5.671

Water Solubility, LogSw

-6.41

Polar Surface Area

43.300

Acid Dissociation Constant (pKa)

15.00

Base Dissociation Constant (pKb)

8.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.20

K786-7131 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Targets:
  • GPCR
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K786-7131 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K786-7131?
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What is the minimum amount of K786-7131 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K786-7131
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K786-7131
  • 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 K786-7131 available by request