8005-7740 Screening compound: 4-[(E)-{[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]phenyl 3-fluorobenzoate

8005-7740 Screening compound: 4-[(E)-{[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]phenyl 3-fluorobenzoate
8005-7740 Screening compound: 4-[(E)-{[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]phenyl 3-fluorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-7740
4-[(E)-{[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]phenyl 3-fluorobenzoate

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

8005-7740

Molecular Formula

C31H22FN3O6 (C31 H22 FN3 O6)

Compound Name

4-[(E)-{[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]phenyl 3-fluorobenzoate

IUPAC name

4-[(E)-{[(2E)-3-(2H-13-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]phenyl 3-fluorobenzoate

SMILES

O=C(/C(/NC(c1ccccc1)=O)=C\c(cc1)cc2c1OCO2)N/N=C/c(cc1)ccc1OC(c1cccc(F)c1)=O

InChI

InChI=1S/C31H22FN3O6/c32-24-8-4-7-23(17-24)31(38)41-25-12-9-20(10-13-25)18-33-35-30(37)26(34-29(36)22-5-2-1-3-6-22)15-21-11-14-27-28(16-21)40-19-39-27/h1-18H,19H2,(H,34,36)(H,35,37)

InChI Key

LGNUASQNSDHVCU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00822249

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.53

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.091

Distribution Coefficient, logD

3.515

Water Solubility, LogSw

-5.29

Polar Surface Area

94.972

Acid Dissociation Constant (pKa)

5.84

Base Dissociation Constant (pKb)

4.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

3.20

8005-7740 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 8005-7740 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-7740?
Check Price and Availability of 8005-7740, 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 8005-7740 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-7740
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-7740
  • 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 8005-7740 available by request