Y042-3421 Screening compound: ethyl 4-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxotetrahydro-1H-pyrrol-3-yl]carbonyl}amino)benzoate

Y042-3421 Screening compound: ethyl 4-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxotetrahydro-1H-pyrrol-3-yl]carbonyl}amino)benzoate
Y042-3421 Screening compound: ethyl 4-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxotetrahydro-1H-pyrrol-3-yl]carbonyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y042-3421
ethyl 4-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxotetrahydro-1H-pyrrol-3-yl]carbonyl}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

Y042-3421

Molecular Formula

C22H22N2O6 (C22 H22 N2 O6)

Compound Name

ethyl 4-({[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxotetrahydro-1H-pyrrol-3-yl]carbonyl}amino)benzoate

IUPAC name

ethyl 4-[1-(23-dihydro-14-benzodioxin-6-yl)-5-oxopyrrolidine-3-amido]benzoate

SMILES

CCOC(c(cc1)ccc1NC(C(CC1=O)CN1c(cc1)cc2c1OCCO2)=O)=O

InChI

InChI=1S/C22H22N2O6/c1-2-28-22(27)14-3-5-16(6-4-14)23-21(26)15-11-20(25)24(13-15)17-7-8-18-19(12-17)30-10-9-29-18/h3-8,12,15H,2,9-11,13H2,1H3,(H,23,26)/t15-/m1/s1

InChI Key

COLUJQQYSUUASE-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD07333243

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.43

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.930

Distribution Coefficient, logD

1.928

Water Solubility, LogSw

-2.68

Polar Surface Area

76.656

Acid Dissociation Constant (pKa)

9.70

Base Dissociation Constant (pKb)

-1.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.82

Y042-3421 in Drug Discovery

Included in Screening Libraries

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

Human Transcription Factors Annotated Library (5098 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y042-3421 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y042-3421?
Check Price and Availability of Y042-3421, 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 Y042-3421 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y042-3421
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y042-3421
  • 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 Y042-3421 available by request