C867-0205 Screening compound: ethyl 2-{[2-(1,1,4-trioxo-2-phenyl-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetyl]amino}acetate

C867-0205 Screening compound: ethyl 2-{[2-(1,1,4-trioxo-2-phenyl-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetyl]amino}acetate
C867-0205 Screening compound: ethyl 2-{[2-(1,1,4-trioxo-2-phenyl-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetyl]amino}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C867-0205
ethyl 2-{[2-(1,1,4-trioxo-2-phenyl-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetyl]amino}acetate

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

C867-0205

Molecular Formula

C21H22N2O6S (C21 H22 N2 O6 S)

Compound Name

ethyl 2-{[2-(1,1,4-trioxo-2-phenyl-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetyl]amino}acetate

IUPAC name

ethyl 2-[2-(114-trioxo-2-phenyl-2345-tetrahydro-1lambda65-benzothiazepin-5-yl)acetamido]acetate

SMILES

CCOC(CNC(CN(c(cccc1)c1S(C(C1)c2ccccc2)(=O)=O)C1=O)=O)=O

InChI

InChI=1S/C21H22N2O6S/c1-2-29-21(26)13-22-19(24)14-23-16-10-6-7-11-17(16)30(27,28)18(12-20(23)25)15-8-4-3-5-9-15/h3-11,18H,2,12-14H2,1H3,(H,22,24)/t18-/m0/s1

InChI Key

AORUWCNIKYGPNO-SFHVURJKSA-N

MDL Number (MFCD)

MFCD05715722

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.48

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.904

Distribution Coefficient, logD

1.904

Water Solubility, LogSw

-2.49

Polar Surface Area

89.560

Acid Dissociation Constant (pKa)

13.79

Base Dissociation Constant (pKb)

-1.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

C867-0205 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Cardiovascular Library (22201 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cardiovascular
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with C867-0205 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C867-0205?
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What is the minimum amount of C867-0205 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C867-0205
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C867-0205
  • 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 C867-0205 available by request