5594-1726 Screening compound: (2E)-N-[(E)-[(1,3-benzoxazol-2-yl)amino][(2E)-3-(4-methoxyphenyl)prop-2-enamido]methylidene]-3-(4-methoxyphenyl)prop-2-enamide

5594-1726 Screening compound: (2E)-N-[(E)-[(1,3-benzoxazol-2-yl)amino][(2E)-3-(4-methoxyphenyl)prop-2-enamido]methylidene]-3-(4-methoxyphenyl)prop-2-enamide
5594-1726 Screening compound: (2E)-N-[(E)-[(1,3-benzoxazol-2-yl)amino][(2E)-3-(4-methoxyphenyl)prop-2-enamido]methylidene]-3-(4-methoxyphenyl)prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5594-1726
(2E)-N-[(E)-[(1,3-benzoxazol-2-yl)amino][(2E)-3-(4-methoxyphenyl)prop-2-enamido]methylidene]-3-(4-methoxyphenyl)prop-2-enamide

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

5594-1726

Molecular Formula

C28H24N4O5 (C28 H24 N4 O5)

Compound Name

(2E)-N-[(E)-[(1,3-benzoxazol-2-yl)amino][(2E)-3-(4-methoxyphenyl)prop-2-enamido]methylidene]-3-(4-methoxyphenyl)prop-2-enamide

IUPAC name

(2E)-N-[(E)-[(13-benzoxazol-2-yl)amino][(2E)-3-(4-methoxyphenyl)prop-2-enamido]methylidene]-3-(4-methoxyphenyl)prop-2-enamide

SMILES

COc1ccc(/C=C/C(N/C(/Nc2nc(cccc3)c3o2)=N/C(/C=C/c(cc2)ccc2OC)=O)=O)cc1

InChI

InChI=1S/C28H24N4O5/c1-35-21-13-7-19(8-14-21)11-17-25(33)30-27(32-28-29-23-5-3-4-6-24(23)37-28)31-26(34)18-12-20-9-15-22(36-2)16-10-20/h3-18H,1-2H3,(H2,29,30,31,32,33,34)

InChI Key

IGFIELRQHRXRLB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01975622

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.130

Distribution Coefficient, logD

4.838

Water Solubility, LogSw

-5.09

Polar Surface Area

87.763

Acid Dissociation Constant (pKa)

7.42

Base Dissociation Constant (pKb)

3.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

7.10

5594-1726 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5594-1726 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5594-1726?
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What is the minimum amount of 5594-1726 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5594-1726
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5594-1726
  • 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 5594-1726 available by request