8013-9593 Screening compound: (E)-3-{3-[(2-chlorobenzyl)oxy]phenyl}-2-cyano-N~1~-(2-methoxy-4-nitrophenyl)-2-propenamide

8013-9593 Screening compound: (E)-3-{3-[(2-chlorobenzyl)oxy]phenyl}-2-cyano-N~1~-(2-methoxy-4-nitrophenyl)-2-propenamide
8013-9593 Screening compound: (E)-3-{3-[(2-chlorobenzyl)oxy]phenyl}-2-cyano-N~1~-(2-methoxy-4-nitrophenyl)-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9593
(E)-3-{3-[(2-chlorobenzyl)oxy]phenyl}-2-cyano-N~1~-(2-methoxy-4-nitrophenyl)-2-propenamide

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

8013-9593

Molecular Formula

C24H18ClN3O5 (C24 H18 ClN3 O5)

Compound Name

(E)-3-{3-[(2-chlorobenzyl)oxy]phenyl}-2-cyano-N~1~-(2-methoxy-4-nitrophenyl)-2-propenamide

IUPAC name

(2E)-3-{3-[(2-chlorophenyl)methoxy]phenyl}-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

SMILES

COc(cc(cc1)[N+]([O-])=O)c1NC(/C(/C#N)=C/c1cccc(OCc(cccc2)c2Cl)c1)=O

InChI

InChI=1S/C24H18ClN3O5/c1-32-23-13-19(28(30)31)9-10-22(23)27-24(29)18(14-26)11-16-5-4-7-20(12-16)33-15-17-6-2-3-8-21(17)25/h2-13H,15H2,1H3,(H,27,29)

InChI Key

ASOGOZRYLHIBML-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03155013

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.88

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.426

Distribution Coefficient, logD

3.578

Water Solubility, LogSw

-6.05

Polar Surface Area

87.928

Acid Dissociation Constant (pKa)

5.56

Base Dissociation Constant (pKb)

-2.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.33

8013-9593 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 8013-9593 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9593?
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What is the minimum amount of 8013-9593 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9593
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9593
  • 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 8013-9593 available by request