C679-0500 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-fluorophenyl)prop-2-enamide

C679-0500 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-fluorophenyl)prop-2-enamide
C679-0500 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-fluorophenyl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-0500
(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-fluorophenyl)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

C679-0500

Molecular Formula

C26H22FN5O4S (C26 H22 FN5 O4 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-fluorophenyl)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-fluorophenyl)prop-2-enamide

SMILES

CCC(SC1=NC(COc(ccc(/C=C(/C(Nc(cc2)ccc2F)=O)\C#N)c2)c2OCC)=C2)=NN1C2=O

InChI

InChI=1S/C26H22FN5O4S/c1-3-23-31-32-24(33)13-20(30-26(32)37-23)15-36-21-10-5-16(12-22(21)35-4-2)11-17(14-28)25(34)29-19-8-6-18(27)7-9-19/h5-13H,3-4,15H2,1-2H3,(H,29,34)

InChI Key

JQEPWZNQKNVQLB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781177

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

519.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.898

Distribution Coefficient, logD

3.819

Water Solubility, LogSw

-4.07

Polar Surface Area

93.118

Acid Dissociation Constant (pKa)

8.14

Base Dissociation Constant (pKb)

5.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.20

C679-0500 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

KRAS-Targeted Library (16000 compounds)

Lipid Metabolism Library (9174 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 C679-0500 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C679-0500?
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What is the minimum amount of C679-0500 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-0500
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-0500
  • 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 C679-0500 available by request