8002-1067 Screening compound: 4-[(E)-{[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]phenyl 4-bromobenzoate

8002-1067 Screening compound: 4-[(E)-{[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]phenyl 4-bromobenzoate
8002-1067 Screening compound: 4-[(E)-{[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]phenyl 4-bromobenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8002-1067
4-[(E)-{[(2Z)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]imino}methyl]phenyl 4-bromobenzoate

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

8002-1067

Molecular Formula

C31H22BrN3O6 (C31 H22 BrN3 O6)

Compound Name

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

IUPAC name

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

SMILES

O=C(/C(/NC(c1ccccc1)=O)=C/c(cc1)cc2c1OCO2)N/N=C/c(cc1)ccc1OC(c(cc1)ccc1Br)=O

InChI

InChI=1S/C31H22BrN3O6/c32-24-11-9-23(10-12-24)31(38)41-25-13-6-20(7-14-25)18-33-35-30(37)26(34-29(36)22-4-2-1-3-5-22)16-21-8-15-27-28(17-21)40-19-39-27/h1-18H,19H2,(H,34,36)(H,35,37)

InChI Key

YUGMQNJEGDKFDC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00312762

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

612.44

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

5.923

Distribution Coefficient, logD

4.347

Water Solubility, LogSw

-6.16

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

8002-1067 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8002-1067 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8002-1067?
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What is the minimum amount of 8002-1067 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8002-1067
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8002-1067
  • 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 8002-1067 available by request