3681-3919 Screening compound: (2E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide

3681-3919 Screening compound: (2E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide
3681-3919 Screening compound: (2E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-3919
(2E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-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

3681-3919

Molecular Formula

C21H16N4O7S (C21 H16 N4 O7 S)

Compound Name

(2E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide

IUPAC name

(2E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-[5-(4-sulfamoylphenyl)furan-2-yl]prop-2-enamide

SMILES

COc(ccc([N+]([O-])=O)c1)c1NC(/C(/C#N)=C/c1ccc(-c(cc2)ccc2S(N)(=O)=O)o1)=O

InChI

InChI=1S/C21H16N4O7S/c1-31-20-8-4-15(25(27)28)11-18(20)24-21(26)14(12-22)10-16-5-9-19(32-16)13-2-6-17(7-3-13)33(23,29)30/h2-11H,1H3,(H,24,26)(H2,23,29,30)

InChI Key

ZDMXEADPOAPUJB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02609386

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.45

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

2.888

Distribution Coefficient, logD

1.326

Water Solubility, LogSw

-3.79

Polar Surface Area

138.873

Acid Dissociation Constant (pKa)

5.85

Base Dissociation Constant (pKb)

-1.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

3681-3919 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Carbonic Anhydrase II Library (4939 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 3681-3919 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-3919?
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What is the minimum amount of 3681-3919 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-3919
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-3919
  • 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 3681-3919 available by request