8013-5555 Screening compound: ethyl 4-[2-(3-benzamido-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetamido]benzoate

8013-5555 Screening compound: ethyl 4-[2-(3-benzamido-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetamido]benzoate
8013-5555 Screening compound: ethyl 4-[2-(3-benzamido-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-5555
ethyl 4-[2-(3-benzamido-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetamido]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

8013-5555

Molecular Formula

C22H22N4O5S (C22 H22 N4 O5 S)

Compound Name

ethyl 4-[2-(3-benzamido-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetamido]benzoate

IUPAC name

ethyl 4-[2-(3-benzamido-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetamido]benzoate

SMILES

CCOC(c(cc1)ccc1NC(CC(C(N(C)C1=S)=O)N1NC(c1ccccc1)=O)=O)=O

InChI

InChI=1S/C22H22N4O5S/c1-3-31-21(30)15-9-11-16(12-10-15)23-18(27)13-17-20(29)25(2)22(32)26(17)24-19(28)14-7-5-4-6-8-14/h4-12,17H,3,13H2,1-2H3,(H,23,27)(H,24,28)/t17-/m1/s1

InChI Key

RJEUBTKQBNJUMD-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD02143237

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.51

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.984

Distribution Coefficient, logD

-2.991

Water Solubility, LogSw

-2.51

Polar Surface Area

89.201

Acid Dissociation Constant (pKa)

2.43

Base Dissociation Constant (pKb)

-0.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

8013-5555 in Drug Discovery

Included in Screening Libraries

Chelators targeting matrix metalloproteinases library (8930 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Proteases
  • Phosphatases

References: we are preparing a list of scientific research reports with 8013-5555 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-5555?
Check Price and Availability of 8013-5555, 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 8013-5555 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-5555
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-5555
  • 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 8013-5555 available by request