C867-0040 Screening compound: N~1~-[2-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide

C867-0040 Screening compound: N~1~-[2-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide
C867-0040 Screening compound: N~1~-[2-(trifluoromethyl)phenyl]-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 C867-0040
N~1~-[2-(trifluoromethyl)phenyl]-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

C867-0040

Molecular Formula

C18H15F3N2O4S (C18 H15 F3 N2 O4 S)

Compound Name

N~1~-[2-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide

IUPAC name

N-[2-(trifluoromethyl)phenyl]-2-(114-trioxo-2345-tetrahydro-1lambda65-benzothiazepin-5-yl)acetamide

SMILES

O=C(CN(c(cccc1)c1S(CC1)(=O)=O)C1=O)Nc1c(C(F)(F)F)cccc1

InChI

InChI=1S/C18H15F3N2O4S/c19-18(20,21)12-5-1-2-6-13(12)22-16(24)11-23-14-7-3-4-8-15(14)28(26,27)10-9-17(23)25/h1-8H,9-11H2,(H,22,24)

InChI Key

GNSFHHARUYQJGV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05898940

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.39

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.563

Distribution Coefficient, logD

2.563

Water Solubility, LogSw

-3.25

Polar Surface Area

66.927

Acid Dissociation Constant (pKa)

12.27

Base Dissociation Constant (pKb)

-0.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

C867-0040 in Drug Discovery

Included in Screening Libraries

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 C867-0040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C867-0040?
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What is the minimum amount of C867-0040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C867-0040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C867-0040
  • 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 C867-0040 available by request