Y041-5047 Screening compound: 3-{2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-7,8-dihydroxy-4-methyl-2H-chromen-2-one

Y041-5047 Screening compound: 3-{2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-7,8-dihydroxy-4-methyl-2H-chromen-2-one
Y041-5047 Screening compound: 3-{2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-7,8-dihydroxy-4-methyl-2H-chromen-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound Y041-5047
3-{2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-7,8-dihydroxy-4-methyl-2H-chromen-2-one

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

Y041-5047

Molecular Formula

C25H24N2O8 (C25 H24 N2 O8)

Compound Name

3-{2-[4-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-7,8-dihydroxy-4-methyl-2H-chromen-2-one

IUPAC name

3-{2-[4-(23-dihydro-14-benzodioxine-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-78-dihydroxy-4-methyl-2H-chromen-2-one

SMILES

CC(c(c(O1)c2O)ccc2O)=C(CC(N(CC2)CCN2C(C2Oc(cccc3)c3OC2)=O)=O)C1=O

InChI

InChI=1S/C25H24N2O8/c1-14-15-6-7-17(28)22(30)23(15)35-25(32)16(14)12-21(29)26-8-10-27(11-9-26)24(31)20-13-33-18-4-2-3-5-19(18)34-20/h2-7,20,28,30H,8-13H2,1H3/t20-/m0/s1

InChI Key

GULVEVUQDYPBJP-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD08291394

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.47

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.084

Distribution Coefficient, logD

2.023

Water Solubility, LogSw

-2.89

Polar Surface Area

100.886

Acid Dissociation Constant (pKa)

8.22

Base Dissociation Constant (pKb)

-0.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

Y041-5047 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Annotated Library (21441 compounds)

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

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y041-5047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y041-5047?
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What is the minimum amount of Y041-5047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y041-5047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y041-5047
  • 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 Y041-5047 available by request