S350-0079 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-d]pyrimidin-1-yl]acetamide

S350-0079 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-d]pyrimidin-1-yl]acetamide
S350-0079 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-d]pyrimidin-1-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S350-0079
N-(2H-1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-d]pyrimidin-1-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

S350-0079

Molecular Formula

C21H16ClN3O6 (C21 H16 ClN3 O6)

Compound Name

N-(2H-1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-d]pyrimidin-1-yl]acetamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)-25-dioxo-1H2H3H4H5H7H-furo[34-d]pyrimidin-1-yl]acetamide

SMILES

O=C(CN(C(CO1)=C(C(c(cc2)ccc2Cl)N2)C1=O)C2=O)Nc(cc1)cc2c1OCO2

InChI

InChI=1S/C21H16ClN3O6/c22-12-3-1-11(2-4-12)19-18-14(9-29-20(18)27)25(21(28)24-19)8-17(26)23-13-5-6-15-16(7-13)31-10-30-15/h1-7,19H,8-10H2,(H,23,26)(H,24,28)/t19-/m1/s1

InChI Key

UOHUFSSVKJELAF-LJQANCHMSA-N

MDL Number (MFCD)

MFCD29000804

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.83

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.727

Distribution Coefficient, logD

2.724

Water Solubility, LogSw

-3.73

Polar Surface Area

90.656

Acid Dissociation Constant (pKa)

9.61

Base Dissociation Constant (pKb)

2.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

S350-0079 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

SH2 PTB Focused Library (6188 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S350-0079 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S350-0079?
Check Price and Availability of S350-0079, 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 S350-0079 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S350-0079
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S350-0079
  • 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 S350-0079 available by request