8005-7790 Screening compound: 4-[(E)-{[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]-2-methoxyphenyl 3-methoxybenzoate

8005-7790 Screening compound: 4-[(E)-{[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]-2-methoxyphenyl 3-methoxybenzoate
8005-7790 Screening compound: 4-[(E)-{[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]-2-methoxyphenyl 3-methoxybenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8005-7790
4-[(E)-{[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]-2-methoxyphenyl 3-methoxybenzoate

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

8005-7790

Molecular Formula

C33H27N3O8 (C33 H27 N3 O8)

Compound Name

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

IUPAC name

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

SMILES

COc1cccc(C(Oc(ccc(/C=N/NC(/C(/NC(c2ccccc2)=O)=C\c(cc2)cc3c2OCO3)=O)c2)c2OC)=O)c1

InChI

InChI=1S/C33H27N3O8/c1-40-25-10-6-9-24(18-25)33(39)44-28-14-12-22(17-29(28)41-2)19-34-36-32(38)26(35-31(37)23-7-4-3-5-8-23)15-21-11-13-27-30(16-21)43-20-42-27/h3-19H,20H2,1-2H3,(H,35,37)(H,36,38)

InChI Key

GGNZETTZDGVKAX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00822295

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

593.59

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.159

Distribution Coefficient, logD

3.583

Water Solubility, LogSw

-5.16

Polar Surface Area

110.233

Acid Dissociation Constant (pKa)

5.84

Base Dissociation Constant (pKb)

4.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

8005-7790 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 8005-7790 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8005-7790?
Check Price and Availability of 8005-7790, 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 8005-7790 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8005-7790
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8005-7790
  • 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 8005-7790 available by request