Y040-8045 Screening compound: 3-(4-nitrophenyl)-4-oxo-4H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

Y040-8045 Screening compound: 3-(4-nitrophenyl)-4-oxo-4H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate
Y040-8045 Screening compound: 3-(4-nitrophenyl)-4-oxo-4H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-8045
3-(4-nitrophenyl)-4-oxo-4H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

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

Y040-8045

Molecular Formula

C31H24N2O8S (C31 H24 N2 O8 S)

Compound Name

3-(4-nitrophenyl)-4-oxo-4H-chromen-7-yl 2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

IUPAC name

3-(4-nitrophenyl)-4-oxo-4H-chromen-7-yl (2S)-2-(4-methylbenzenesulfonamido)-3-phenylpropanoate

SMILES

Cc(cc1)ccc1S(NC(Cc1ccccc1)C(Oc(cc1)cc(OC=C2c(cc3)ccc3[N+]([O-])=O)c1C2=O)=O)(=O)=O

InChI

InChI=1S/C31H24N2O8S/c1-20-7-14-25(15-8-20)42(38,39)32-28(17-21-5-3-2-4-6-21)31(35)41-24-13-16-26-29(18-24)40-19-27(30(26)34)22-9-11-23(12-10-22)33(36)37/h2-16,18-19,28,32H,17H2,1H3/t28-/m0/s1

InChI Key

DUNBENAMVLCURP-NDEPHWFRSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

584.61

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.641

Distribution Coefficient, logD

5.641

Water Solubility, LogSw

-5.46

Polar Surface Area

116.221

Acid Dissociation Constant (pKa)

11.49

Base Dissociation Constant (pKb)

-8.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

9.70

Y040-8045 in Drug Discovery

Included in Screening Libraries

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

CORONAVIRUS Library (20774 compounds)

MCL1 Targeted Library (12200 compounds)

PLpro Library (6343 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with Y040-8045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-8045?
Check Price and Availability of Y040-8045, 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 Y040-8045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-8045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-8045
  • 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 Y040-8045 available by request