E013-3033 Screening compound: 3-({3-[4-(2-fluorophenyl)piperazino]propyl}amino)-5-(4-isopropylphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

E013-3033 Screening compound: 3-({3-[4-(2-fluorophenyl)piperazino]propyl}amino)-5-(4-isopropylphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione
E013-3033 Screening compound: 3-({3-[4-(2-fluorophenyl)piperazino]propyl}amino)-5-(4-isopropylphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E013-3033
3-({3-[4-(2-fluorophenyl)piperazino]propyl}amino)-5-(4-isopropylphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

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

E013-3033

Molecular Formula

C26H33FN4O2S (C26 H33 FN4 O2 S)

Compound Name

3-({3-[4-(2-fluorophenyl)piperazino]propyl}amino)-5-(4-isopropylphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

IUPAC name

3-({3-[4-(2-fluorophenyl)piperazin-1-yl]propyl}amino)-4-methyl-5-[4-(propan-2-yl)phenyl]-1lambda62-thiazole-11-dione

SMILES

CC(C)c(cc1)ccc1C1=C(C)C(NCCCN(CC2)CCN2c(cccc2)c2F)=NS1(=O)=O

InChI

InChI=1S/C26H33FN4O2S/c1-19(2)21-9-11-22(12-10-21)25-20(3)26(29-34(25,32)33)28-13-6-14-30-15-17-31(18-16-30)24-8-5-4-7-23(24)27/h4-5,7-12,19H,6,13-18H2,1-3H3,(H,28,29)

InChI Key

WBJODSQIVOUFBV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14837804

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.64

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.574

Distribution Coefficient, logD

4.447

Water Solubility, LogSw

-4.11

Polar Surface Area

58.950

Acid Dissociation Constant (pKa)

13.73

Base Dissociation Constant (pKb)

6.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.30

E013-3033 in Drug Discovery

Included in Screening Libraries

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E013-3033 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E013-3033?
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What is the minimum amount of E013-3033 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E013-3033
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E013-3033
  • 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 E013-3033 available by request