5846-0005 Screening compound: N-(2-{[(2E)-4-[(5-acetamido-4,6-dihydroxypyrimidin-2-yl)sulfanyl]but-2-en-1-yl]sulfanyl}-4,6-dihydroxypyrimidin-5-yl)acetamide

5846-0005 Screening compound: N-(2-{[(2E)-4-[(5-acetamido-4,6-dihydroxypyrimidin-2-yl)sulfanyl]but-2-en-1-yl]sulfanyl}-4,6-dihydroxypyrimidin-5-yl)acetamide
5846-0005 Screening compound: N-(2-{[(2E)-4-[(5-acetamido-4,6-dihydroxypyrimidin-2-yl)sulfanyl]but-2-en-1-yl]sulfanyl}-4,6-dihydroxypyrimidin-5-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5846-0005
N-(2-{[(2E)-4-[(5-acetamido-4,6-dihydroxypyrimidin-2-yl)sulfanyl]but-2-en-1-yl]sulfanyl}-4,6-dihydroxypyrimidin-5-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

5846-0005

Molecular Formula

C16H18N6O6S2 (C16 H18 N6 O6 S2)

Compound Name

N-(2-{[(2E)-4-[(5-acetamido-4,6-dihydroxypyrimidin-2-yl)sulfanyl]but-2-en-1-yl]sulfanyl}-4,6-dihydroxypyrimidin-5-yl)acetamide

IUPAC name

N-(2-{[(2E)-4-[(5-acetamido-46-dihydroxypyrimidin-2-yl)sulfanyl]but-2-en-1-yl]sulfanyl}-46-dihydroxypyrimidin-5-yl)acetamide

SMILES

CC(Nc(c(O)nc(SC/C=C/CSc(nc1O)nc(O)c1NC(C)=O)n1)c1O)=O

InChI

InChI=1S/C16H18N6O6S2/c1-7(23)17-9-11(25)19-15(20-12(9)26)29-5-3-4-6-30-16-21-13(27)10(14(28)22-16)18-8(2)24/h3-4H,5-6H2,1-2H3,(H,17,23)(H,18,24)(H2,19,20,25,26)(H2,21,22,27,28)

InChI Key

FPXBECVKSCWRJK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01885845

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.49

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

6.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

-2.194

Distribution Coefficient, logD

-2.345

Water Solubility, LogSw

-1.62

Polar Surface Area

146.127

Acid Dissociation Constant (pKa)

7.78

Base Dissociation Constant (pKb)

-0.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

5846-0005 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Proteases
  • Kinases

References: we are preparing a list of scientific research reports with 5846-0005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5846-0005?
Check Price and Availability of 5846-0005, 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 5846-0005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5846-0005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5846-0005
  • 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 5846-0005 available by request