K786-6680 Screening compound: 10-(2,5-dimethylbenzyl)-8-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)dibenzo[b,f][1,4]thiazepin-11(10H)-one

K786-6680 Screening compound: 10-(2,5-dimethylbenzyl)-8-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)dibenzo[b,f][1,4]thiazepin-11(10H)-one
K786-6680 Screening compound: 10-(2,5-dimethylbenzyl)-8-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)dibenzo[b,f][1,4]thiazepin-11(10H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K786-6680
10-(2,5-dimethylbenzyl)-8-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)dibenzo[b,f][1,4]thiazepin-11(10H)-one

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

K786-6680

Molecular Formula

C30H30N2O4S (C30 H30 N2 O4 S)

Compound Name

10-(2,5-dimethylbenzyl)-8-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)dibenzo[b,f][1,4]thiazepin-11(10H)-one

IUPAC name

9-[(25-dimethylphenyl)methyl]-6-{14-dioxa-8-azaspiro[4.5]decane-8-carbonyl}-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaen-10-one

SMILES

Cc1cc(CN(c(cc(cc2)C(N(CC3)CCC33OCCO3)=O)c2Sc2c3cccc2)C3=O)c(C)cc1

InChI

InChI=1S/C30H30N2O4S/c1-20-7-8-21(2)23(17-20)19-32-25-18-22(28(33)31-13-11-30(12-14-31)35-15-16-36-30)9-10-27(25)37-26-6-4-3-5-24(26)29(32)34/h3-10,17-18H,11-16,19H2,1-2H3

InChI Key

ILBXAGGHXHEGKC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15101497

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

514.65

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.284

Distribution Coefficient, logD

5.284

Water Solubility, LogSw

-5.08

Polar Surface Area

46.486

Acid Dissociation Constant (pKa)

26.39

Base Dissociation Constant (pKb)

-2.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

K786-6680 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 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
  • Cyclic compounds
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with K786-6680 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K786-6680?
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What is the minimum amount of K786-6680 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K786-6680
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K786-6680
  • 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 K786-6680 available by request