8013-9591 Screening compound: (E)-3-{3-[(4-chlorobenzyl)oxy]-4-methoxyphenyl}-2-cyano-N~1~-(2-methoxy-4-nitrophenyl)-2-propenamide

8013-9591 Screening compound: (E)-3-{3-[(4-chlorobenzyl)oxy]-4-methoxyphenyl}-2-cyano-N~1~-(2-methoxy-4-nitrophenyl)-2-propenamide
8013-9591 Screening compound: (E)-3-{3-[(4-chlorobenzyl)oxy]-4-methoxyphenyl}-2-cyano-N~1~-(2-methoxy-4-nitrophenyl)-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9591
(E)-3-{3-[(4-chlorobenzyl)oxy]-4-methoxyphenyl}-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

8013-9591

Molecular Formula

C25H20ClN3O6 (C25 H20 ClN3 O6)

Compound Name

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

IUPAC name

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

SMILES

COc(ccc(/C=C(/C(Nc(ccc([N+]([O-])=O)c1)c1OC)=O)\C#N)c1)c1OCc(cc1)ccc1Cl

InChI

InChI=1S/C25H20ClN3O6/c1-33-22-10-5-17(12-24(22)35-15-16-3-6-19(26)7-4-16)11-18(14-27)25(30)28-21-9-8-20(29(31)32)13-23(21)34-2/h3-13H,15H2,1-2H3,(H,28,30)

InChI Key

PNPTYPZGILKOSZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03158086

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.9

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.096

Distribution Coefficient, logD

3.249

Water Solubility, LogSw

-5.67

Polar Surface Area

95.645

Acid Dissociation Constant (pKa)

5.56

Base Dissociation Constant (pKb)

-2.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

8013-9591 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 8013-9591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9591?
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What is the minimum amount of 8013-9591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9591
  • 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 8013-9591 available by request