E013-1767 Screening compound: 3-({3-[4-(5-chloro-2-methylphenyl)piperazino]propyl}amino)-5-(4-methoxyphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

E013-1767 Screening compound: 3-({3-[4-(5-chloro-2-methylphenyl)piperazino]propyl}amino)-5-(4-methoxyphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione
E013-1767 Screening compound: 3-({3-[4-(5-chloro-2-methylphenyl)piperazino]propyl}amino)-5-(4-methoxyphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E013-1767
3-({3-[4-(5-chloro-2-methylphenyl)piperazino]propyl}amino)-5-(4-methoxyphenyl)-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

E013-1767

Molecular Formula

C25H31ClN4O3S (C25 H31 ClN4 O3 S)

Compound Name

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

IUPAC name

3-({3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl}amino)-5-(4-methoxyphenyl)-4-methyl-1lambda62-thiazole-11-dione

SMILES

CC(C(NCCCN(CC1)CCN1c1c(C)ccc(Cl)c1)=N1)=C(c(cc2)ccc2OC)S1(=O)=O

InChI

InChI=1S/C25H31ClN4O3S/c1-18-5-8-21(26)17-23(18)30-15-13-29(14-16-30)12-4-11-27-25-19(2)24(34(31,32)28-25)20-6-9-22(33-3)10-7-20/h5-10,17H,4,11-16H2,1-3H3,(H,27,28)

InChI Key

LZXGLNRMXMSZJZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14837552

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.07

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.322

Distribution Coefficient, logD

3.590

Water Solubility, LogSw

-4.44

Polar Surface Area

66.494

Acid Dissociation Constant (pKa)

13.73

Base Dissociation Constant (pKb)

8.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

E013-1767 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

CNS targets activity set (6557 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with E013-1767 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E013-1767?
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What is the minimum amount of E013-1767 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E013-1767
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E013-1767
  • 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 E013-1767 available by request