C679-1963 Screening compound: (2E)-2-cyano-N-[(furan-2-yl)methyl]-3-(4-oxo-4H-chromen-3-yl)prop-2-enamide

C679-1963 Screening compound: (2E)-2-cyano-N-[(furan-2-yl)methyl]-3-(4-oxo-4H-chromen-3-yl)prop-2-enamide
C679-1963 Screening compound: (2E)-2-cyano-N-[(furan-2-yl)methyl]-3-(4-oxo-4H-chromen-3-yl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C679-1963
(2E)-2-cyano-N-[(furan-2-yl)methyl]-3-(4-oxo-4H-chromen-3-yl)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

C679-1963

Molecular Formula

C18H12N2O4 (C18 H12 N2 O4)

Compound Name

(2E)-2-cyano-N-[(furan-2-yl)methyl]-3-(4-oxo-4H-chromen-3-yl)prop-2-enamide

IUPAC name

(2E)-2-cyano-N-[(furan-2-yl)methyl]-3-(4-oxo-4H-chromen-3-yl)prop-2-enamide

SMILES

N#C/C(/C(NCc1ccco1)=O)=C\C1=COc(cccc2)c2C1=O

InChI

InChI=1S/C18H12N2O4/c19-9-12(18(22)20-10-14-4-3-7-23-14)8-13-11-24-16-6-2-1-5-15(16)17(13)21/h1-8,11H,10H2,(H,20,22)

InChI Key

FPJINIZJXRGWEP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781279

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

320.3

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.452

Distribution Coefficient, logD

2.433

Water Solubility, LogSw

-3.00

Polar Surface Area

70.350

Acid Dissociation Constant (pKa)

8.75

Base Dissociation Constant (pKb)

-3.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.60

C679-1963 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with C679-1963 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C679-1963?
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What is the minimum amount of C679-1963 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C679-1963
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C679-1963
  • 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 C679-1963 available by request