K788-8636 Screening compound: 10-(3-chlorobenzyl)-N~8~-(2-morpholinoethyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

Chemical Structure Depiction of ChemDiv screening compound K788-8636
10-(3-chlorobenzyl)-N~8~-(2-morpholinoethyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

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)

Check Price and Availability

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K788-8636

Molecular Formula

C₂₇H₂₆ClN₃O₅S (C27 H26 ClN3 O5 S)

Compound Name

10-(3-chlorobenzyl)-N~8~-(2-morpholinoethyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

IUPAC name

9-[(3-chlorophenyl)methyl]-N-[2-(morpholin-4-yl)ethyl]-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

O=C(c(cc1)cc(N(Cc2cccc(Cl)c2)C(c2c3cccc2)=O)c1S3(=O)=O)NCCN1CCOCC1

InChI

InChI=1S/C27H26ClN3O5S/c28-21-5-3-4-19(16-21)18-31-23-17-20(26(32)29-10-11-30-12-14-36-15-13-30)8-9-25(23)37(34,35)24-7-2-1-6-22(24)27(31)33/h1-9,16-17H,10-15,18H2,(H,29,32)

InChI Key

BMGBJQVDJRVUNW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107953

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

540.04

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

2.962

Distribution Coefficient, logD

2.948

Water Solubility, LogSw

-3.90

Polar Surface Area

80.527

Acid Dissociation Constant (pK_a)

12.65

Base Dissociation Constant (pK_b)

5.92

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

25.90

K788-8636 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

Serine Proteases Inhibitors Library (32732 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
Pool
Mimetics

Therapeutical areas:

Cancer
Infections
Cancer
Musculoskeletal
Digestive system
Respiratory tract
Male
Female
Cardiovascular
Skin
Metabolic
Immune system

Mechanism of action:

PPI modulators
PPI modulators

Targets:

Proteases

References: we are preparing a list of scientific research reports with K788-8636 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8636?
Check Price and Availability of K788-8636, 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 K788-8636 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for K788-8636
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for K788-8636

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 K788-8636 available by request