C867-0192 Screening compound: N~1~-[4-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2-phenyl-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide

C867-0192 Screening compound: N~1~-[4-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2-phenyl-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide
C867-0192 Screening compound: N~1~-[4-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2-phenyl-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C867-0192
N~1~-[4-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2-phenyl-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

C867-0192

Molecular Formula

C24H19F3N2O4S (C24 H19 F3 N2 O4 S)

Compound Name

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

IUPAC name

N-[4-(trifluoromethyl)phenyl]-2-(114-trioxo-2-phenyl-2345-tetrahydro-1lambda65-benzothiazepin-5-yl)acetamide

SMILES

O=C(CN(c(cccc1)c1S(C(C1)c2ccccc2)(=O)=O)C1=O)Nc1ccc(C(F)(F)F)cc1

InChI

InChI=1S/C24H19F3N2O4S/c25-24(26,27)17-10-12-18(13-11-17)28-22(30)15-29-19-8-4-5-9-20(19)34(32,33)21(14-23(29)31)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,28,30)/t21-/m0/s1

InChI Key

CTBVPWOLIOOXCL-NRFANRHFSA-N

MDL Number (MFCD)

MFCD05715711

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.49

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

4.377

Distribution Coefficient, logD

4.377

Water Solubility, LogSw

-4.43

Polar Surface Area

67.808

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

-0.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.70

C867-0192 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C867-0192 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C867-0192?
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What is the minimum amount of C867-0192 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C867-0192
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C867-0192
  • 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 C867-0192 available by request