K788-8631 Screening compound: 10-(3-chlorobenzyl)-N~8~-[2-(1H-indol-3-yl)ethyl]-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 K788-8631
10-(3-chlorobenzyl)-N~8~-[2-(1H-indol-3-yl)ethyl]-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)

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Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

K788-8631

Molecular Formula

C₃₁H₂₄ClN₃O₄S (C31 H24 ClN3 O4 S)

Compound Name

10-(3-chlorobenzyl)-N~8~-[2-(1H-indol-3-yl)ethyl]-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-(1H-indol-3-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)NCCc1c[nH]c2c1cccc2

InChI

InChI=1S/C31H24ClN3O4S/c32-23-7-5-6-20(16-23)19-35-27-17-21(30(36)33-15-14-22-18-34-26-10-3-1-8-24(22)26)12-13-29(27)40(38,39)28-11-4-2-9-25(28)31(35)37/h1-13,16-18,34H,14-15,19H2,(H,33,36)

InChI Key

ULVTZYMKDXXFKP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107948

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

570.07

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

5.175

Distribution Coefficient, logD

5.175

Water Solubility, LogSw

-5.51

Polar Surface Area

78.506

Acid Dissociation Constant (pK_a)

13.17

Base Dissociation Constant (pK_b)

-2.24

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

9.70

K788-8631 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 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
Cancer
Nervous system
Male
Female
Hemic and lymphatic
Skin
Endocrine

Mechanism of action:

PPI modulators
Receptor's ligands
PPI modulators

Targets:

GPCR
Phosphatases

Structure:

Mimetics

References: we are preparing a list of scientific research reports with K788-8631 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8631?
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What is the minimum amount of K788-8631 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for K788-8631
ChemDiv sends parcels with Express services (UPS, WC).

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

Delivery formats for K788-8631

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 K788-8631 available by request