E222-0118 Screening compound: methyl 1-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-5-(furan-2-yl)-1H-pyrrole-2-carboxylate

E222-0118 Screening compound: methyl 1-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-5-(furan-2-yl)-1H-pyrrole-2-carboxylate
E222-0118 Screening compound: methyl 1-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-5-(furan-2-yl)-1H-pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E222-0118
methyl 1-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-5-(furan-2-yl)-1H-pyrrole-2-carboxylate

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

E222-0118

Molecular Formula

C20H18N2O6 (C20 H18 N2 O6)

Compound Name

methyl 1-({[(2H-1,3-benzodioxol-5-yl)methyl]carbamoyl}methyl)-5-(furan-2-yl)-1H-pyrrole-2-carboxylate

IUPAC name

methyl 1-({[(2H-13-benzodioxol-5-yl)methyl]carbamoyl}methyl)-5-(furan-2-yl)-1H-pyrrole-2-carboxylate

SMILES

COC(c1ccc(-c2ccco2)n1CC(NCc(cc1)cc2c1OCO2)=O)=O

InChI

InChI=1S/C20H18N2O6/c1-25-20(24)15-6-5-14(16-3-2-8-26-16)22(15)11-19(23)21-10-13-4-7-17-18(9-13)28-12-27-17/h2-9H,10-12H2,1H3,(H,21,23)

InChI Key

SUZWEKDVAVAZTC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14849087

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.37

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.722

Distribution Coefficient, logD

2.722

Water Solubility, LogSw

-3.07

Polar Surface Area

71.510

Acid Dissociation Constant (pKa)

14.54

Base Dissociation Constant (pKb)

-1.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

E222-0118 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with E222-0118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E222-0118?
Check Price and Availability of E222-0118, 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 E222-0118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E222-0118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E222-0118
  • 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 E222-0118 available by request