K788-4552 Screening compound: 8-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-10-(3-fluorobenzyl)dibenzo[b,f][1,4]thiazepin-11(10H)-one

K788-4552 Screening compound: 8-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-10-(3-fluorobenzyl)dibenzo[b,f][1,4]thiazepin-11(10H)-one
K788-4552 Screening compound: 8-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-10-(3-fluorobenzyl)dibenzo[b,f][1,4]thiazepin-11(10H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-4552
8-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-10-(3-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

K788-4552

Molecular Formula

C28H25FN2O4S (C28 H25 FN2 O4 S)

Compound Name

8-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-10-(3-fluorobenzyl)dibenzo[b,f][1,4]thiazepin-11(10H)-one

IUPAC name

6-{14-dioxa-8-azaspiro[4.5]decane-8-carbonyl}-9-[(3-fluorophenyl)methyl]-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-10-one

SMILES

O=C(c(cc1)cc(N2Cc3cc(F)ccc3)c1Sc(cccc1)c1C2=O)N(CC1)CCC11OCCO1

InChI

InChI=1S/C28H25FN2O4S/c29-21-5-3-4-19(16-21)18-31-23-17-20(26(32)30-12-10-28(11-13-30)34-14-15-35-28)8-9-25(23)36-24-7-2-1-6-22(24)27(31)33/h1-9,16-17H,10-15,18H2

InChI Key

MTBXTHFKUXOWHX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15105043

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

504.58

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

4.360

Distribution Coefficient, logD

4.360

Water Solubility, LogSw

-4.41

Polar Surface Area

46.486

Acid Dissociation Constant (pKa)

26.37

Base Dissociation Constant (pKb)

-2.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

K788-4552 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 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
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with K788-4552 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-4552?
Check Price and Availability of K788-4552, 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 K788-4552 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-4552
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-4552
  • 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 K788-4552 available by request