3681-3708 Screening compound: 2-[(2E)-2-cyano-3-{5-[4-(ethoxycarbonyl)phenyl]furan-2-yl}prop-2-enamido]benzoic acid

3681-3708 Screening compound: 2-[(2E)-2-cyano-3-{5-[4-(ethoxycarbonyl)phenyl]furan-2-yl}prop-2-enamido]benzoic acid
3681-3708 Screening compound: 2-[(2E)-2-cyano-3-{5-[4-(ethoxycarbonyl)phenyl]furan-2-yl}prop-2-enamido]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-3708
2-[(2E)-2-cyano-3-{5-[4-(ethoxycarbonyl)phenyl]furan-2-yl}prop-2-enamido]benzoic acid

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

3681-3708

Molecular Formula

C24H18N2O6 (C24 H18 N2 O6)

Compound Name

2-[(2E)-2-cyano-3-{5-[4-(ethoxycarbonyl)phenyl]furan-2-yl}prop-2-enamido]benzoic acid

IUPAC name

2-[(2E)-2-cyano-3-{5-[4-(ethoxycarbonyl)phenyl]furan-2-yl}prop-2-enamido]benzoic acid

SMILES

CCOC(c(cc1)ccc1-c1ccc(/C=C(/C(Nc(cccc2)c2C(O)=O)=O)\C#N)o1)=O

InChI

InChI=1S/C24H18N2O6/c1-2-31-24(30)16-9-7-15(8-10-16)21-12-11-18(32-21)13-17(14-25)22(27)26-20-6-4-3-5-19(20)23(28)29/h3-13H,2H2,1H3,(H,26,27)(H,28,29)

InChI Key

YVVCJYMDOKSLKX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02927963

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.42

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.524

Distribution Coefficient, logD

1.106

Water Solubility, LogSw

-5.26

Polar Surface Area

96.420

Acid Dissociation Constant (pKa)

2.98

Base Dissociation Constant (pKb)

-2.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.30

3681-3708 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 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 3681-3708 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-3708?
Check Price and Availability of 3681-3708, 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 3681-3708 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-3708
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-3708
  • 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 3681-3708 available by request