K786-6678 Screening compound: ethyl 4-({[10-(2,5-dimethylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate

K786-6678 Screening compound: ethyl 4-({[10-(2,5-dimethylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate
K786-6678 Screening compound: ethyl 4-({[10-(2,5-dimethylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K786-6678
ethyl 4-({[10-(2,5-dimethylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate

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

K786-6678

Molecular Formula

C31H33N3O4S (C31 H33 N3 O4 S)

Compound Name

ethyl 4-({[10-(2,5-dimethylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl]carbonyl}amino)tetrahydro-1(2H)-pyridinecarboxylate

IUPAC name

ethyl 4-{9-[(25-dimethylphenyl)methyl]-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaene-6-amido}piperidine-1-carboxylate

SMILES

CCOC(N(CC1)CCC1NC(c(cc1)cc(N2Cc3c(C)ccc(C)c3)c1Sc(cccc1)c1C2=O)=O)=O

InChI

InChI=1S/C31H33N3O4S/c1-4-38-31(37)33-15-13-24(14-16-33)32-29(35)22-11-12-28-26(18-22)34(19-23-17-20(2)9-10-21(23)3)30(36)25-7-5-6-8-27(25)39-28/h5-12,17-18,24H,4,13-16,19H2,1-3H3,(H,32,35)

InChI Key

NQWVTZAKWZIJRL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15101495

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

543.69

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.276

Distribution Coefficient, logD

6.276

Water Solubility, LogSw

-5.42

Polar Surface Area

62.319

Acid Dissociation Constant (pKa)

15.62

Base Dissociation Constant (pKb)

3.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.30

K786-6678 in Drug Discovery

Included in Screening Libraries

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)

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
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds
Targets:
  • GPCR

References: we are preparing a list of scientific research reports with K786-6678 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K786-6678?
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What is the minimum amount of K786-6678 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K786-6678
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K786-6678
  • 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 K786-6678 available by request