2681-3453 Screening compound: methyl 4-[(2Z)-2-[(3-bromo-4-methoxyphenyl)formamido]-3-(4-nitrophenyl)prop-2-enamido]benzoate

2681-3453 Screening compound: methyl 4-[(2Z)-2-[(3-bromo-4-methoxyphenyl)formamido]-3-(4-nitrophenyl)prop-2-enamido]benzoate
2681-3453 Screening compound: methyl 4-[(2Z)-2-[(3-bromo-4-methoxyphenyl)formamido]-3-(4-nitrophenyl)prop-2-enamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2681-3453
methyl 4-[(2Z)-2-[(3-bromo-4-methoxyphenyl)formamido]-3-(4-nitrophenyl)prop-2-enamido]benzoate

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

2681-3453

Molecular Formula

C25H20BrN3O7 (C25 H20 BrN3 O7)

Compound Name

methyl 4-[(2Z)-2-[(3-bromo-4-methoxyphenyl)formamido]-3-(4-nitrophenyl)prop-2-enamido]benzoate

IUPAC name

methyl 4-[(2Z)-2-[(3-bromo-4-methoxyphenyl)formamido]-3-(4-nitrophenyl)prop-2-enamido]benzoate

SMILES

COC(c(cc1)ccc1NC(/C(/NC(c(cc1)cc(Br)c1OC)=O)=C/c(cc1)ccc1[N+]([O-])=O)=O)=O

InChI

InChI=1S/C25H20BrN3O7/c1-35-22-12-7-17(14-20(22)26)23(30)28-21(13-15-3-10-19(11-4-15)29(33)34)24(31)27-18-8-5-16(6-9-18)25(32)36-2/h3-14H,1-2H3,(H,27,31)(H,28,30)

InChI Key

ZZWWFTVWMCXXIJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01842988

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

554.35

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.930

Distribution Coefficient, logD

4.594

Water Solubility, LogSw

-4.85

Polar Surface Area

107.440

Acid Dissociation Constant (pKa)

7.33

Base Dissociation Constant (pKb)

3.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.00

2681-3453 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 2681-3453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2681-3453?
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What is the minimum amount of 2681-3453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2681-3453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2681-3453
  • 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 2681-3453 available by request