E013-3152 Screening compound: 5-(4-isopropylphenyl)-4-methyl-3-[4-(2,3,4-trimethoxybenzyl)piperazino]-1H-1lambda~6~-isothiazole-1,1-dione

E013-3152 Screening compound: 5-(4-isopropylphenyl)-4-methyl-3-[4-(2,3,4-trimethoxybenzyl)piperazino]-1H-1lambda~6~-isothiazole-1,1-dione
E013-3152 Screening compound: 5-(4-isopropylphenyl)-4-methyl-3-[4-(2,3,4-trimethoxybenzyl)piperazino]-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E013-3152
5-(4-isopropylphenyl)-4-methyl-3-[4-(2,3,4-trimethoxybenzyl)piperazino]-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

E013-3152

Molecular Formula

C27H35N3O5S (C27 H35 N3 O5 S)

Compound Name

5-(4-isopropylphenyl)-4-methyl-3-[4-(2,3,4-trimethoxybenzyl)piperazino]-1H-1lambda~6~-isothiazole-1,1-dione

IUPAC name

4-methyl-5-[4-(propan-2-yl)phenyl]-3-{4-[(234-trimethoxyphenyl)methyl]piperazin-1-yl}-1lambda62-thiazole-11-dione

SMILES

CC(C)c(cc1)ccc1C1=C(C)C(N2CCN(Cc(ccc(OC)c3OC)c3OC)CC2)=NS1(=O)=O

InChI

InChI=1S/C27H35N3O5S/c1-18(2)20-7-9-21(10-8-20)26-19(3)27(28-36(26,31)32)30-15-13-29(14-16-30)17-22-11-12-23(33-4)25(35-6)24(22)34-5/h7-12,18H,13-17H2,1-6H3

InChI Key

LPRBVANYSKZBNM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14837847

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

513.66

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.543

Distribution Coefficient, logD

4.001

Water Solubility, LogSw

-4.26

Polar Surface Area

69.735

Acid Dissociation Constant (pKa)

24.08

Base Dissociation Constant (pKb)

7.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.40

E013-3152 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with E013-3152 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E013-3152?
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What is the minimum amount of E013-3152 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E013-3152
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E013-3152
  • 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 E013-3152 available by request