C867-0072 Screening compound: 5-(4-nitrobenzyl)-2,3-dihydro-1H-1lambda~6~,5-benzothiazepine-1,1,4(5H)-trione

C867-0072 Screening compound: 5-(4-nitrobenzyl)-2,3-dihydro-1H-1lambda~6~,5-benzothiazepine-1,1,4(5H)-trione
C867-0072 Screening compound: 5-(4-nitrobenzyl)-2,3-dihydro-1H-1lambda~6~,5-benzothiazepine-1,1,4(5H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound C867-0072
5-(4-nitrobenzyl)-2,3-dihydro-1H-1lambda~6~,5-benzothiazepine-1,1,4(5H)-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)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

C867-0072

Molecular Formula

C16H14N2O5S (C16 H14 N2 O5 S)

Compound Name

5-(4-nitrobenzyl)-2,3-dihydro-1H-1lambda~6~,5-benzothiazepine-1,1,4(5H)-trione

IUPAC name

5-[(4-nitrophenyl)methyl]-2345-tetrahydro-1lambda65-benzothiazepine-114-trione

SMILES

[O-][N+](c1ccc(CN(c(cccc2)c2S(CC2)(=O)=O)C2=O)cc1)=O

InChI

InChI=1S/C16H14N2O5S/c19-16-9-10-24(22,23)15-4-2-1-3-14(15)17(16)11-12-5-7-13(8-6-12)18(20)21/h1-8H,9-11H2

InChI Key

WVLCBNBLMURIOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06402020

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.36

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.567

Distribution Coefficient, logD

2.567

Water Solubility, LogSw

-2.74

Polar Surface Area

77.857

Acid Dissociation Constant (pKa)

21.07

Base Dissociation Constant (pKb)

-9.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.80

C867-0072 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C867-0072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C867-0072?
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What is the minimum amount of C867-0072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C867-0072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C867-0072
  • 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 C867-0072 available by request