E135-0916 Screening compound: methyl 2-({[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazin-3-yl]carbonyl}amino)benzoate

E135-0916 Screening compound: methyl 2-({[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazin-3-yl]carbonyl}amino)benzoate
E135-0916 Screening compound: methyl 2-({[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazin-3-yl]carbonyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound E135-0916
methyl 2-({[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazin-3-yl]carbonyl}amino)benzoate

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

E135-0916

Molecular Formula

C20H17N3O7S (C20 H17 N3 O7 S)

Compound Name

methyl 2-({[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2,6-thiadiazin-3-yl]carbonyl}amino)benzoate

IUPAC name

methyl 2-[5-(2H-13-benzodioxol-5-yl)-2-methyl-11-dioxo-2H-1lambda626-thiadiazine-3-amido]benzoate

SMILES

CN(C(C(Nc(cccc1)c1C(OC)=O)=O)=CC(c(cc1)cc2c1OCO2)=N1)S1(=O)=O

InChI

InChI=1S/C20H17N3O7S/c1-23-16(19(24)21-14-6-4-3-5-13(14)20(25)28-2)10-15(22-31(23,26)27)12-7-8-17-18(9-12)30-11-29-17/h3-10H,11H2,1-2H3,(H,21,24)

InChI Key

BXWAOHFHCGZMGO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09783707

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.44

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.645

Distribution Coefficient, logD

-0.543

Water Solubility, LogSw

-3.39

Polar Surface Area

105.910

Acid Dissociation Constant (pKa)

4.21

Base Dissociation Constant (pKb)

-2.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

E135-0916 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with E135-0916 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E135-0916?
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What is the minimum amount of E135-0916 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E135-0916
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E135-0916
  • 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 E135-0916 available by request