K788-3856 Screening compound: N~1~-(3,5-dimethoxyphenyl)-2-[11-oxo-8-(1-pyrrolidinylcarbonyl)dibenzo[b,f][1,4]thiazepin-10(11H)-yl]acetamide

K788-3856 Screening compound: N~1~-(3,5-dimethoxyphenyl)-2-[11-oxo-8-(1-pyrrolidinylcarbonyl)dibenzo[b,f][1,4]thiazepin-10(11H)-yl]acetamide
K788-3856 Screening compound: N~1~-(3,5-dimethoxyphenyl)-2-[11-oxo-8-(1-pyrrolidinylcarbonyl)dibenzo[b,f][1,4]thiazepin-10(11H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-3856
N~1~-(3,5-dimethoxyphenyl)-2-[11-oxo-8-(1-pyrrolidinylcarbonyl)dibenzo[b,f][1,4]thiazepin-10(11H)-yl]acetamide

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

K788-3856

Molecular Formula

C28H27N3O5S (C28 H27 N3 O5 S)

Compound Name

N~1~-(3,5-dimethoxyphenyl)-2-[11-oxo-8-(1-pyrrolidinylcarbonyl)dibenzo[b,f][1,4]thiazepin-10(11H)-yl]acetamide

IUPAC name

N-(35-dimethoxyphenyl)-2-[10-oxo-6-(pyrrolidine-1-carbonyl)-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-9-yl]acetamide

SMILES

COc1cc(NC(CN(c(cc(cc2)C(N3CCCC3)=O)c2Sc2c3cccc2)C3=O)=O)cc(OC)c1

InChI

InChI=1S/C28H27N3O5S/c1-35-20-14-19(15-21(16-20)36-2)29-26(32)17-31-23-13-18(27(33)30-11-5-6-12-30)9-10-25(23)37-24-8-4-3-7-22(24)28(31)34/h3-4,7-10,13-16H,5-6,11-12,17H2,1-2H3,(H,29,32)

InChI Key

NYHIFFFEXDUIGT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15104703

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.61

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.433

Distribution Coefficient, logD

4.433

Water Solubility, LogSw

-4.22

Polar Surface Area

70.652

Acid Dissociation Constant (pKa)

10.78

Base Dissociation Constant (pKb)

0.22

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

K788-3856 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
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

References: we are preparing a list of scientific research reports with K788-3856 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-3856?
Check Price and Availability of K788-3856, 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 K788-3856 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-3856
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-3856
  • 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 K788-3856 available by request