K788-3219 Screening compound: 8-{[4-(2,5-dimethylphenyl)piperazino]carbonyl}-10-(2-fluorobenzyl)dibenzo[b,f][1,4]thiazepin-11(10H)-one

K788-3219 Screening compound: 8-{[4-(2,5-dimethylphenyl)piperazino]carbonyl}-10-(2-fluorobenzyl)dibenzo[b,f][1,4]thiazepin-11(10H)-one
K788-3219 Screening compound: 8-{[4-(2,5-dimethylphenyl)piperazino]carbonyl}-10-(2-fluorobenzyl)dibenzo[b,f][1,4]thiazepin-11(10H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-3219
8-{[4-(2,5-dimethylphenyl)piperazino]carbonyl}-10-(2-fluorobenzyl)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

K788-3219

Molecular Formula

C33H30FN3O2S (C33 H30 FN3 O2 S)

Compound Name

8-{[4-(2,5-dimethylphenyl)piperazino]carbonyl}-10-(2-fluorobenzyl)dibenzo[b,f][1,4]thiazepin-11(10H)-one

IUPAC name

6-[4-(25-dimethylphenyl)piperazine-1-carbonyl]-9-[(2-fluorophenyl)methyl]-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaen-10-one

SMILES

Cc1cc(N(CC2)CCN2C(c(cc2)cc(N3Cc(cccc4)c4F)c2Sc(cccc2)c2C3=O)=O)c(C)cc1

InChI

InChI=1S/C33H30FN3O2S/c1-22-11-12-23(2)28(19-22)35-15-17-36(18-16-35)32(38)24-13-14-31-29(20-24)37(21-25-7-3-5-9-27(25)34)33(39)26-8-4-6-10-30(26)40-31/h3-14,19-20H,15-18,21H2,1-2H3

InChI Key

ZBKVKKQGVHEXCT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15104270

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.68

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.109

Distribution Coefficient, logD

7.109

Water Solubility, LogSw

-5.55

Polar Surface Area

35.008

Acid Dissociation Constant (pKa)

26.76

Base Dissociation Constant (pKb)

4.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.20

K788-3219 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)

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 K788-3219 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-3219?
Check Price and Availability of K788-3219, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K788-3219 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-3219
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-3219
  • 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 K788-3219 available by request