E006-0114 Screening compound: N-(1,3-benzodioxol-5-ylmethyl)-N'-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea

E006-0114 Screening compound: N-(1,3-benzodioxol-5-ylmethyl)-N'-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea
E006-0114 Screening compound: N-(1,3-benzodioxol-5-ylmethyl)-N'-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound E006-0114
N-(1,3-benzodioxol-5-ylmethyl)-N'-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea

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

E006-0114

Molecular Formula

C23H19N3O4S (C23 H19 N3 O4 S)

Compound Name

N-(1,3-benzodioxol-5-ylmethyl)-N'-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea

IUPAC name

3-[(2H-13-benzodioxol-5-yl)methyl]-1-{9-methyl-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaen-6-yl}urea

SMILES

CN(c(cc(cc1)NC(NCc(cc2)cc3c2OCO3)=O)c1Sc1c2cccc1)C2=O

InChI

InChI=1S/C23H19N3O4S/c1-26-17-11-15(7-9-21(17)31-20-5-3-2-4-16(20)22(26)27)25-23(28)24-12-14-6-8-18-19(10-14)30-13-29-18/h2-11H,12-13H2,1H3,(H2,24,25,28)

InChI Key

YRQVEWNQLFLYIJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14836682

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.062

Distribution Coefficient, logD

4.062

Water Solubility, LogSw

-4.22

Polar Surface Area

66.178

Acid Dissociation Constant (pKa)

13.31

Base Dissociation Constant (pKb)

0.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

E006-0114 in Drug Discovery

Included in Screening Libraries

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

Protein Arginine Methyltransferases Library (27925 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E006-0114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E006-0114?
Check Price and Availability of E006-0114, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of E006-0114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E006-0114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E006-0114
  • 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 E006-0114 available by request