8006-1977 Screening compound: 3-[(E)-{[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]phenyl 2-chlorobenzoate

8006-1977 Screening compound: 3-[(E)-{[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]phenyl 2-chlorobenzoate
8006-1977 Screening compound: 3-[(E)-{[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]phenyl 2-chlorobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-1977
3-[(E)-{[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]phenyl 2-chlorobenzoate

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

8006-1977

Molecular Formula

C31H22ClN3O6 (C31 H22 ClN3 O6)

Compound Name

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

IUPAC name

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

SMILES

O=C(/C(/NC(c1ccccc1)=O)=C\c(cc1)cc2c1OCO2)N/N=C/c1cccc(OC(c(cccc2)c2Cl)=O)c1

InChI

InChI=1S/C31H22ClN3O6/c32-25-12-5-4-11-24(25)31(38)41-23-10-6-7-21(15-23)18-33-35-30(37)26(34-29(36)22-8-2-1-3-9-22)16-20-13-14-27-28(17-20)40-19-39-27/h1-18H,19H2,(H,34,36)(H,35,37)

InChI Key

QNIWBDSYMBNJTI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00823919

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

567.98

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

5.878

Distribution Coefficient, logD

4.302

Water Solubility, LogSw

-5.92

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

8006-1977 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 8006-1977 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-1977?
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What is the minimum amount of 8006-1977 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-1977
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-1977
  • 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 8006-1977 available by request