Y040-8530 Screening compound: N-[3-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-oxopropyl]-2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

Y040-8530 Screening compound: N-[3-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-oxopropyl]-2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
Y040-8530 Screening compound: N-[3-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-oxopropyl]-2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-8530
N-[3-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-oxopropyl]-2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

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

Y040-8530

Molecular Formula

C31H36N2O6 (C31 H36 N2 O6)

Compound Name

N-[3-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-oxopropyl]-2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

IUPAC name

N-[3-(4a-hydroxy-decahydroisoquinolin-2-yl)-3-oxopropyl]-2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

SMILES

CC(c(ccc(OCC(NCCC(N(CC1)CC(CCCC2)C12O)=O)=O)c1)c1O1)=C(Cc2ccccc2)C1=O

InChI

InChI=1S/C31H36N2O6/c1-21-25-11-10-24(18-27(25)39-30(36)26(21)17-22-7-3-2-4-8-22)38-20-28(34)32-15-12-29(35)33-16-14-31(37)13-6-5-9-23(31)19-33/h2-4,7-8,10-11,18,23,37H,5-6,9,12-17,19-20H2,1H3,(H,32,34)

InChI Key

ZAJTZQFGVBCTKF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10040811

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

532.64

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.998

Distribution Coefficient, logD

2.998

Water Solubility, LogSw

-3.45

Polar Surface Area

83.694

Acid Dissociation Constant (pKa)

15.20

Base Dissociation Constant (pKb)

0.02

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.20

Y040-8530 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

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

CORONAVIRUS Library (20774 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with Y040-8530 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-8530?
Check Price and Availability of Y040-8530, 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 Y040-8530 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-8530
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-8530
  • 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 Y040-8530 available by request