K786-3628 Screening compound: N~8~-(5-bromo-2-methoxybenzyl)-10-(3-chlorobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

K786-3628 Screening compound: N~8~-(5-bromo-2-methoxybenzyl)-10-(3-chlorobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
K786-3628 Screening compound: N~8~-(5-bromo-2-methoxybenzyl)-10-(3-chlorobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K786-3628
N~8~-(5-bromo-2-methoxybenzyl)-10-(3-chlorobenzyl)-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

K786-3628

Molecular Formula

C29H22BrClN2O3S (C29 H22 BrClN2 O3 S)

Compound Name

N~8~-(5-bromo-2-methoxybenzyl)-10-(3-chlorobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

N-[(5-bromo-2-methoxyphenyl)methyl]-9-[(3-chlorophenyl)methyl]-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaene-6-carboxamide

SMILES

COc(cc1)c(CNC(c(cc2)cc(N3Cc4cc(Cl)ccc4)c2Sc(cccc2)c2C3=O)=O)cc1Br

InChI

InChI=1S/C29H22BrClN2O3S/c1-36-25-11-10-21(30)14-20(25)16-32-28(34)19-9-12-27-24(15-19)33(17-18-5-4-6-22(31)13-18)29(35)23-7-2-3-8-26(23)37-27/h2-15H,16-17H2,1H3,(H,32,34)

InChI Key

FHHMDARYROCLQC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15100870

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

593.93

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.393

Distribution Coefficient, logD

7.393

Water Solubility, LogSw

-6.20

Polar Surface Area

47.444

Acid Dissociation Constant (pKa)

12.49

Base Dissociation Constant (pKb)

-4.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.30

K786-3628 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

KRAS-Targeted Library (16000 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
  • Otorhinolaryngologic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Kinases
  • GPCR
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K786-3628 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K786-3628?
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What is the minimum amount of K786-3628 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K786-3628
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K786-3628
  • 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 K786-3628 available by request