C867-0013 Screening compound: N~1~-(2,3-dimethylphenyl)-2-(1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide

C867-0013 Screening compound: N~1~-(2,3-dimethylphenyl)-2-(1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide
C867-0013 Screening compound: N~1~-(2,3-dimethylphenyl)-2-(1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C867-0013
N~1~-(2,3-dimethylphenyl)-2-(1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide

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

C867-0013

Molecular Formula

C19H20N2O4S (C19 H20 N2 O4 S)

Compound Name

N~1~-(2,3-dimethylphenyl)-2-(1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide

IUPAC name

N-(23-dimethylphenyl)-2-(114-trioxo-2345-tetrahydro-1lambda65-benzothiazepin-5-yl)acetamide

SMILES

Cc1cccc(NC(CN(c(cccc2)c2S(CC2)(=O)=O)C2=O)=O)c1C

InChI

InChI=1S/C19H20N2O4S/c1-13-6-5-7-15(14(13)2)20-18(22)12-21-16-8-3-4-9-17(16)26(24,25)11-10-19(21)23/h3-9H,10-12H2,1-2H3,(H,20,22)

InChI Key

HCGHQUGNCKQMMM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05898922

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.678

Distribution Coefficient, logD

2.678

Water Solubility, LogSw

-3.02

Polar Surface Area

66.927

Acid Dissociation Constant (pKa)

12.45

Base Dissociation Constant (pKb)

-0.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.32

C867-0013 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C867-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C867-0013?
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What is the minimum amount of C867-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C867-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C867-0013
  • 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 C867-0013 available by request