E006-0085 Screening compound: N-(2-chlorobenzyl)-N'-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea

E006-0085 Screening compound: N-(2-chlorobenzyl)-N'-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea
E006-0085 Screening compound: N-(2-chlorobenzyl)-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 E006-0085
N-(2-chlorobenzyl)-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

E006-0085

Molecular Formula

C22H18ClN3O2S (C22 H18 ClN3 O2 S)

Compound Name

N-(2-chlorobenzyl)-N'-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)urea

IUPAC name

1-[(2-chlorophenyl)methyl]-3-{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(cccc2)c2Cl)=O)c1Sc1c2cccc1)C2=O

InChI

InChI=1S/C22H18ClN3O2S/c1-26-18-12-15(25-22(28)24-13-14-6-2-4-8-17(14)23)10-11-20(18)29-19-9-5-3-7-16(19)21(26)27/h2-12H,13H2,1H3,(H2,24,25,28)

InChI Key

IPSXLVIWLRQPNL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14836666

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.92

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

4.931

Distribution Coefficient, logD

4.931

Water Solubility, LogSw

-4.82

Polar Surface Area

49.063

Acid Dissociation Constant (pKa)

13.47

Base Dissociation Constant (pKb)

-0.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.10

E006-0085 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 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 E006-0085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E006-0085?
Check Price and Availability of E006-0085, 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 E006-0085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E006-0085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E006-0085
  • 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 E006-0085 available by request