8013-9618 Screening compound: (E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N~1~-(2-methoxy-4-nitrophenyl)-2-propenamide

8013-9618 Screening compound: (E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N~1~-(2-methoxy-4-nitrophenyl)-2-propenamide
8013-9618 Screening compound: (E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N~1~-(2-methoxy-4-nitrophenyl)-2-propenamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-9618
(E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-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

8013-9618

Molecular Formula

C19H16IN3O6 (C19 H16 IN3 O6)

Compound Name

(E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N~1~-(2-methoxy-4-nitrophenyl)-2-propenamide

IUPAC name

(2E)-2-cyano-3-(3-iodo-45-dimethoxyphenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

SMILES

COc(cc(cc1)[N+]([O-])=O)c1NC(/C(/C#N)=C/c(cc1OC)cc(I)c1OC)=O

InChI

InChI=1S/C19H16IN3O6/c1-27-16-9-13(23(25)26)4-5-15(16)22-19(24)12(10-21)6-11-7-14(20)18(29-3)17(8-11)28-2/h4-9H,1-3H3,(H,22,24)

InChI Key

KAFRASYQYZUREV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03154947

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.26

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.343

Distribution Coefficient, logD

2.495

Water Solubility, LogSw

-4.48

Polar Surface Area

96.047

Acid Dissociation Constant (pKa)

5.56

Base Dissociation Constant (pKb)

-2.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.79

8013-9618 in Drug Discovery

Included in Screening Libraries

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

?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 8013-9618 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-9618?
Check Price and Availability of 8013-9618, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8013-9618 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-9618
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-9618
  • 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 8013-9618 available by request