8018-9445 Screening compound: N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-iodobenzamide

8018-9445 Screening compound: N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-iodobenzamide
8018-9445 Screening compound: N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-iodobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-9445
N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-iodobenzamide

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

8018-9445

Molecular Formula

C33H28IN3O6 (C33 H28 IN3 O6)

Compound Name

N-(2-{[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-iodobenzamide

IUPAC name

N-(2-{[2-(34-dimethoxyphenyl)ethyl]carbamoyl}phenyl)-5-[(13-dioxo-23-dihydro-1H-isoindol-2-yl)methyl]-2-iodobenzamide

SMILES

COc(ccc(CCNC(c(cccc1)c1NC(c(cc(CN(C(c1c2cccc1)=O)C2=O)cc1)c1I)=O)=O)c1)c1OC

InChI

InChI=1S/C33H28IN3O6/c1-42-28-14-12-20(18-29(28)43-2)15-16-35-30(38)24-9-5-6-10-27(24)36-31(39)25-17-21(11-13-26(25)34)19-37-32(40)22-7-3-4-8-23(22)33(37)41/h3-14,17-18H,15-16,19H2,1-2H3,(H,35,38)(H,36,39)

InChI Key

OZEVBQNBVCMJLX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09063198

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

689.51

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.737

Distribution Coefficient, logD

4.415

Water Solubility, LogSw

-4.42

Polar Surface Area

91.400

Acid Dissociation Constant (pKa)

7.36

Base Dissociation Constant (pKb)

-2.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.20

8018-9445 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 8018-9445 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-9445?
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What is the minimum amount of 8018-9445 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-9445
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-9445
  • 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 8018-9445 available by request