C679-0452 Screening compound: (2E)-2-cyano-3-[3-ethoxy-4-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide

C679-0452 Screening compound: (2E)-2-cyano-3-[3-ethoxy-4-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
C679-0452 Screening compound: (2E)-2-cyano-3-[3-ethoxy-4-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-0452
(2E)-2-cyano-3-[3-ethoxy-4-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide

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

C679-0452

Molecular Formula

C27H25N5O5S (C27 H25 N5 O5 S)

Compound Name

(2E)-2-cyano-3-[3-ethoxy-4-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide

IUPAC name

(2E)-2-cyano-3-[3-ethoxy-4-({2-ethyl-5-oxo-5H-[134]thiadiazolo[32-a]pyrimidin-7-yl}methoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide

SMILES

CCC(SC1=NC(COc(ccc(/C=C(/C(Nc(cc2)ccc2OC)=O)\C#N)c2)c2OCC)=C2)=NN1C2=O

InChI

InChI=1S/C27H25N5O5S/c1-4-24-31-32-25(33)14-20(30-27(32)38-24)16-37-22-11-6-17(13-23(22)36-5-2)12-18(15-28)26(34)29-19-7-9-21(35-3)10-8-19/h6-14H,4-5,16H2,1-3H3,(H,29,34)

InChI Key

CRAXOPXDBXJSKA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781163

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

531.59

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.851

Distribution Coefficient, logD

3.842

Water Solubility, LogSw

-4.17

Polar Surface Area

100.662

Acid Dissociation Constant (pKa)

9.61

Base Dissociation Constant (pKb)

5.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

C679-0452 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

KRAS-Targeted Library (16000 compounds)

Lipid Metabolism Library (9174 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cardiovascular
  • Metabolic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with C679-0452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C679-0452?
Check Price and Availability of C679-0452, 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 C679-0452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-0452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-0452
  • 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 C679-0452 available by request