E006-0417 Screening compound: N-(3,5-dimethylphenyl)-N'-(10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea

E006-0417 Screening compound: N-(3,5-dimethylphenyl)-N'-(10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea
E006-0417 Screening compound: N-(3,5-dimethylphenyl)-N'-(10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound E006-0417
N-(3,5-dimethylphenyl)-N'-(10-ethyl-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

E006-0417

Molecular Formula

C24H23N3O2S (C24 H23 N3 O2 S)

Compound Name

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

IUPAC name

1-(35-dimethylphenyl)-3-{9-ethyl-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaen-6-yl}urea

SMILES

CCN(c(cc(cc1)NC(Nc2cc(C)cc(C)c2)=O)c1Sc1c2cccc1)C2=O

InChI

InChI=1S/C24H23N3O2S/c1-4-27-20-14-17(25-24(29)26-18-12-15(2)11-16(3)13-18)9-10-22(20)30-21-8-6-5-7-19(21)23(27)28/h5-14H,4H2,1-3H3,(H2,25,26,29)

InChI Key

XECZRZXCLGBGLT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14836794

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.279

Distribution Coefficient, logD

6.279

Water Solubility, LogSw

-5.46

Polar Surface Area

47.700

Acid Dissociation Constant (pKa)

13.79

Base Dissociation Constant (pKb)

2.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

E006-0417 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

Antiviral Annotated Library (21441 compounds)

CNS targets activity set (6557 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with E006-0417 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E006-0417?
Check Price and Availability of E006-0417, 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 E006-0417 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E006-0417
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E006-0417
  • 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 E006-0417 available by request