C700-0596 Screening compound: 10-(3-chlorobenzyl)-N~8~-(2-ethylphenyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide

C700-0596 Screening compound: 10-(3-chlorobenzyl)-N~8~-(2-ethylphenyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
C700-0596 Screening compound: 10-(3-chlorobenzyl)-N~8~-(2-ethylphenyl)-5,5,11-trioxo-10,11-dihydro-5H-5lambda~6~-dibenzo[b,f][1,4]thiazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C700-0596
10-(3-chlorobenzyl)-N~8~-(2-ethylphenyl)-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)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C700-0596

Molecular Formula

C29H23ClN2O4S (C29 H23 ClN2 O4 S)

Compound Name

10-(3-chlorobenzyl)-N~8~-(2-ethylphenyl)-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-ethylphenyl)-2210-trioxo-2lambda6-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxamide

SMILES

CCc(cccc1)c1NC(c(cc1)cc(N(Cc2cccc(Cl)c2)C(c2c3cccc2)=O)c1S3(=O)=O)=O

InChI

InChI=1S/C29H23ClN2O4S/c1-2-20-9-3-5-12-24(20)31-28(33)21-14-15-27-25(17-21)32(18-19-8-7-10-22(30)16-19)29(34)23-11-4-6-13-26(23)37(27,35)36/h3-17H,2,18H2,1H3,(H,31,33)

InChI Key

MTIQLNHRPSQNAF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14784933

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

531.03

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.922

Distribution Coefficient, logD

5.922

Water Solubility, LogSw

-5.84

Polar Surface Area

66.774

Acid Dissociation Constant (pKa)

11.59

Base Dissociation Constant (pKb)

-1.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.30

C700-0596 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C700-0596 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C700-0596?
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What is the minimum amount of C700-0596 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C700-0596
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C700-0596
  • 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 C700-0596 available by request