E006-0452 Screening compound: N-(10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-N'-(3-isopropoxypropyl)urea

E006-0452 Screening compound: N-(10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-N'-(3-isopropoxypropyl)urea
E006-0452 Screening compound: N-(10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-N'-(3-isopropoxypropyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound E006-0452
N-(10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-N'-(3-isopropoxypropyl)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

E006-0452

Molecular Formula

C22H27N3O3S (C22 H27 N3 O3 S)

Compound Name

N-(10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)-N'-(3-isopropoxypropyl)urea

IUPAC name

1-{9-ethyl-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaen-6-yl}-3-[3-(propan-2-yloxy)propyl]urea

SMILES

CCN(c(cc(cc1)NC(NCCCOC(C)C)=O)c1Sc1c2cccc1)C2=O

InChI

InChI=1S/C22H27N3O3S/c1-4-25-18-14-16(24-22(27)23-12-7-13-28-15(2)3)10-11-20(18)29-19-9-6-5-8-17(19)21(25)26/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3,(H2,23,24,27)

InChI Key

FLGYVBDVCDTWKW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14836808

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.54

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.211

Distribution Coefficient, logD

4.211

Water Solubility, LogSw

-4.13

Polar Surface Area

56.336

Acid Dissociation Constant (pKa)

13.07

Base Dissociation Constant (pKb)

1.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

E006-0452 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E006-0452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E006-0452?
Check Price and Availability of E006-0452, 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 E006-0452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E006-0452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E006-0452
  • 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 E006-0452 available by request