C867-0124 Screening compound: methyl 4-{[2-(2-methyl-1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetyl]amino}benzoate

C867-0124 Screening compound: methyl 4-{[2-(2-methyl-1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetyl]amino}benzoate
C867-0124 Screening compound: methyl 4-{[2-(2-methyl-1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C867-0124
methyl 4-{[2-(2-methyl-1,1,4-trioxo-1,2,3,4-tetrahydro-5H-1lambda~6~,5-benzothiazepin-5-yl)acetyl]amino}benzoate

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

C867-0124

Molecular Formula

C20H20N2O6S (C20 H20 N2 O6 S)

Compound Name

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

IUPAC name

methyl 4-[2-(2-methyl-114-trioxo-2345-tetrahydro-1lambda65-benzothiazepin-5-yl)acetamido]benzoate

SMILES

CC(CC(N(CC(Nc(cc1)ccc1C(OC)=O)=O)c1c2cccc1)=O)S2(=O)=O

InChI

InChI=1S/C20H20N2O6S/c1-13-11-19(24)22(16-5-3-4-6-17(16)29(13,26)27)12-18(23)21-15-9-7-14(8-10-15)20(25)28-2/h3-10,13H,11-12H2,1-2H3,(H,21,23)/t13-/m0/s1

InChI Key

NNFPEAIHCNIRIE-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD05898986

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.45

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.246

Distribution Coefficient, logD

2.245

Water Solubility, LogSw

-2.80

Polar Surface Area

89.253

Acid Dissociation Constant (pKa)

10.82

Base Dissociation Constant (pKb)

-0.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

C867-0124 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 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
  • Pool
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Cancer
  • Endocrine

References: we are preparing a list of scientific research reports with C867-0124 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C867-0124?
Check Price and Availability of C867-0124, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C867-0124 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C867-0124
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C867-0124
  • 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 C867-0124 available by request