C714-0049 Screening compound: methyl 4-({2-[4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetyl}amino)benzoate

C714-0049 Screening compound: methyl 4-({2-[4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetyl}amino)benzoate
C714-0049 Screening compound: methyl 4-({2-[4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C714-0049
methyl 4-({2-[4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-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

C714-0049

Molecular Formula

C19H18N2O4S (C19 H18 N2 O4 S)

Compound Name

methyl 4-({2-[4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetyl}amino)benzoate

IUPAC name

methyl 4-[2-(4-oxo-2345-tetrahydro-15-benzothiazepin-5-yl)acetamido]benzoate

SMILES

COC(c(cc1)ccc1NC(CN(c(cccc1)c1SCC1)C1=O)=O)=O

InChI

InChI=1S/C19H18N2O4S/c1-25-19(24)13-6-8-14(9-7-13)20-17(22)12-21-15-4-2-3-5-16(15)26-11-10-18(21)23/h2-9H,10-12H2,1H3,(H,20,22)

InChI Key

YANJKXQAGAKJCT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05893479

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.43

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

3.331

Distribution Coefficient, logD

3.331

Water Solubility, LogSw

-3.69

Polar Surface Area

60.273

Acid Dissociation Constant (pKa)

10.82

Base Dissociation Constant (pKb)

-0.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.05

C714-0049 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C714-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C714-0049?
Check Price and Availability of C714-0049, 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 C714-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C714-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C714-0049
  • 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 C714-0049 available by request