E013-1636 Screening compound: 3-(4-bromo-3-methylanilino)-5-(4-methoxyphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

E013-1636 Screening compound: 3-(4-bromo-3-methylanilino)-5-(4-methoxyphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione
E013-1636 Screening compound: 3-(4-bromo-3-methylanilino)-5-(4-methoxyphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E013-1636
3-(4-bromo-3-methylanilino)-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

E013-1636

Molecular Formula

C18H17BrN2O3S (C18 H17 BrN2 O3 S)

Compound Name

3-(4-bromo-3-methylanilino)-5-(4-methoxyphenyl)-4-methyl-1H-1lambda~6~-isothiazole-1,1-dione

IUPAC name

3-[(4-bromo-3-methylphenyl)amino]-5-(4-methoxyphenyl)-4-methyl-1lambda62-thiazole-11-dione

SMILES

CC(C(Nc(cc1)cc(C)c1Br)=N1)=C(c(cc2)ccc2OC)S1(=O)=O

InChI

InChI=1S/C18H17BrN2O3S/c1-11-10-14(6-9-16(11)19)20-18-12(2)17(25(22,23)21-18)13-4-7-15(24-3)8-5-13/h4-10H,1-3H3,(H,20,21)

InChI Key

ZUFMLRJQYVJKLB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14837516

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.31

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.557

Distribution Coefficient, logD

4.549

Water Solubility, LogSw

-4.39

Polar Surface Area

58.388

Acid Dissociation Constant (pKa)

9.11

Base Dissociation Constant (pKb)

-2.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

E013-1636 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

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

GABA Library (7115 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Eye
Mechanism of action:
  • Epigenetic
  • Receptor's ligands
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with E013-1636 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E013-1636?
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What is the minimum amount of E013-1636 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E013-1636
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E013-1636
  • 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 E013-1636 available by request