K788-8589 Screening compound: 10-(3-chlorobenzyl)-8-(2,3-dihydro-1H-indol-1-ylcarbonyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

Chemical Structure Depiction of ChemDiv screening compound K788-8589
10-(3-chlorobenzyl)-8-(2,3-dihydro-1H-indol-1-ylcarbonyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K788-8589

Molecular Formula

C₂₉H₂₁ClN₂O₄S (C29 H21 ClN2 O4 S)

Compound Name

10-(3-chlorobenzyl)-8-(2,3-dihydro-1H-indol-1-ylcarbonyl)-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-5,5,11(10H)-trione

IUPAC name

9-[(3-chlorophenyl)methyl]-6-(23-dihydro-1H-indole-1-carbonyl)-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-2210-trione

SMILES

O=C(c(cc1)cc(N(Cc2cccc(Cl)c2)C(c2c3cccc2)=O)c1S3(=O)=O)N(CC1)c2c1cccc2

InChI

InChI=1S/C29H21ClN2O4S/c30-22-8-5-6-19(16-22)18-32-25-17-21(28(33)31-15-14-20-7-1-3-10-24(20)31)12-13-27(25)37(35,36)26-11-4-2-9-23(26)29(32)34/h1-13,16-17H,14-15,18H2

InChI Key

JZVDDGXPSSTRLU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107908

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.02

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

5.166

Distribution Coefficient, logD

5.166

Water Solubility, LogSw

-5.43

Polar Surface Area

60.060

Acid Dissociation Constant (pK_a)

25.87

Base Dissociation Constant (pK_b)

-2.46

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

10.30

K788-8589 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Annotated Library (21441 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:

Cancer
Female
Congenital
Skin
Antiviral
Infections
Immune system
Cancer
Digestive system
Respiratory tract
Nervous system
Eye
Cardiovascular

Targets:

Kinases
GPCR

Mechanism of action:

PPI modulators
Receptor's ligands
PPI modulators

References: we are preparing a list of scientific research reports with K788-8589 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8589?
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What is the minimum amount of K788-8589 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for K788-8589
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for K788-8589

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 K788-8589 available by request