8013-9585 Screening compound: (E)-2-cyano-3-[3-ethoxy-5-iodo-4-(1-naphthylmethoxy)phenyl]-N~1~-(2-methoxy-4-nitrophenyl)-2-propenamide

8013-9585 Screening compound: (E)-2-cyano-3-[3-ethoxy-5-iodo-4-(1-naphthylmethoxy)phenyl]-N~1~-(2-methoxy-4-nitrophenyl)-2-propenamide
8013-9585 Screening compound: (E)-2-cyano-3-[3-ethoxy-5-iodo-4-(1-naphthylmethoxy)phenyl]-N~1~-(2-methoxy-4-nitrophenyl)-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9585
(E)-2-cyano-3-[3-ethoxy-5-iodo-4-(1-naphthylmethoxy)phenyl]-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

8013-9585

Molecular Formula

C30H24IN3O6 (C30 H24 IN3 O6)

Compound Name

(E)-2-cyano-3-[3-ethoxy-5-iodo-4-(1-naphthylmethoxy)phenyl]-N~1~-(2-methoxy-4-nitrophenyl)-2-propenamide

IUPAC name

(2E)-2-cyano-3-{3-ethoxy-5-iodo-4-[(naphthalen-1-yl)methoxy]phenyl}-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

SMILES

CCOc1cc(/C=C(/C(Nc(ccc([N+]([O-])=O)c2)c2OC)=O)\C#N)cc(I)c1OCc1cccc2ccccc12

InChI

InChI=1S/C30H24IN3O6/c1-3-39-28-15-19(13-22(17-32)30(35)33-26-12-11-23(34(36)37)16-27(26)38-2)14-25(31)29(28)40-18-21-9-6-8-20-7-4-5-10-24(20)21/h4-16H,3,18H2,1-2H3,(H,33,35)

InChI Key

MOCNZUWJSLEEDE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03154949

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

649.44

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

7.186

Distribution Coefficient, logD

5.339

Water Solubility, LogSw

-6.76

Polar Surface Area

95.040

Acid Dissociation Constant (pKa)

5.56

Base Dissociation Constant (pKb)

-2.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.33

8013-9585 in Drug Discovery

Included in Screening Libraries

?ysteine Targeted Covalent Library (39471 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8013-9585 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9585?
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What is the minimum amount of 8013-9585 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9585
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9585
  • 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 8013-9585 available by request