C679-0416 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-(2-methylphenyl)prop-2-enamide

C679-0416 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-(2-methylphenyl)prop-2-enamide
C679-0416 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-(2-methylphenyl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-0416
(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-(2-methylphenyl)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

C679-0416

Molecular Formula

C27H25N5O4S (C27 H25 N5 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-(2-methylphenyl)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-(2-methylphenyl)prop-2-enamide

SMILES

CCC(SC1=NC(COc(ccc(/C=C(/C(Nc2c(C)cccc2)=O)\C#N)c2)c2OCC)=C2)=NN1C2=O

InChI

InChI=1S/C27H25N5O4S/c1-4-24-31-32-25(33)14-20(29-27(32)37-24)16-36-22-11-10-18(13-23(22)35-5-2)12-19(15-28)26(34)30-21-9-7-6-8-17(21)3/h6-14H,4-5,16H2,1-3H3,(H,30,34)

InChI Key

QOAWPCCXHSBGIM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781154

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

515.59

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

3.862

Distribution Coefficient, logD

3.853

Water Solubility, LogSw

-3.97

Polar Surface Area

92.420

Acid Dissociation Constant (pKa)

9.70

Base Dissociation Constant (pKb)

5.58

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

C679-0416 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

KRAS-Targeted Library (16000 compounds)

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 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
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • 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 C679-0416 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C679-0416?
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What is the minimum amount of C679-0416 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-0416
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-0416
  • 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 C679-0416 available by request