Y040-4745 Screening compound: N~1~-(1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl)-2-(2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)acetamide

Y040-4745 Screening compound: N~1~-(1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl)-2-(2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)acetamide
Y040-4745 Screening compound: N~1~-(1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl)-2-(2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-4745
N~1~-(1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl)-2-(2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)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

Y040-4745

Molecular Formula

C26H23NO6S (C26 H23 NO6 S)

Compound Name

N~1~-(1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl)-2-(2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)acetamide

IUPAC name

N-(11-dioxo-23-dihydro-1lambda6-thiophen-3-yl)-2-{259-trimethyl-7-oxo-3-phenyl-7H-furo[32-g]chromen-6-yl}acetamide

SMILES

Cc(oc(c1c2)c(C)c(O3)c2C(C)=C(CC(NC(C2)C=CS2(=O)=O)=O)C3=O)c1-c1ccccc1

InChI

InChI=1S/C26H23NO6S/c1-14-19-11-21-23(17-7-5-4-6-8-17)16(3)32-25(21)15(2)24(19)33-26(29)20(14)12-22(28)27-18-9-10-34(30,31)13-18/h4-11,18H,12-13H2,1-3H3,(H,27,28)/t18-/m0/s1

InChI Key

RARPAKZXYYCVQV-SFHVURJKSA-N

MDL Number (MFCD)

MFCD12205063

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.54

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.630

Distribution Coefficient, logD

3.630

Water Solubility, LogSw

-4.26

Polar Surface Area

81.116

Acid Dissociation Constant (pKa)

13.88

Base Dissociation Constant (pKb)

-2.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.10

Y040-4745 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with Y040-4745 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-4745?
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What is the minimum amount of Y040-4745 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-4745
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-4745
  • 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 Y040-4745 available by request