E006-0047 Screening compound: 4-(2-fluorophenyl)-N~1~-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)tetrahydro-1(2H)-pyrazinecarboxamide

E006-0047 Screening compound: 4-(2-fluorophenyl)-N~1~-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)tetrahydro-1(2H)-pyrazinecarboxamide
E006-0047 Screening compound: 4-(2-fluorophenyl)-N~1~-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)tetrahydro-1(2H)-pyrazinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E006-0047
4-(2-fluorophenyl)-N~1~-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)tetrahydro-1(2H)-pyrazinecarboxamide

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

E006-0047

Molecular Formula

C25H23FN4O2S (C25 H23 FN4 O2 S)

Compound Name

4-(2-fluorophenyl)-N~1~-(10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)tetrahydro-1(2H)-pyrazinecarboxamide

IUPAC name

4-(2-fluorophenyl)-N-{9-methyl-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaen-6-yl}piperazine-1-carboxamide

SMILES

CN(c(cc(cc1)NC(N(CC2)CCN2c(cccc2)c2F)=O)c1Sc1c2cccc1)C2=O

InChI

InChI=1S/C25H23FN4O2S/c1-28-21-16-17(10-11-23(21)33-22-9-5-2-6-18(22)24(28)31)27-25(32)30-14-12-29(13-15-30)20-8-4-3-7-19(20)26/h2-11,16H,12-15H2,1H3,(H,27,32)

InChI Key

HZTUTIKSZSJRCZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14836658

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.537

Distribution Coefficient, logD

4.537

Water Solubility, LogSw

-4.26

Polar Surface Area

43.866

Acid Dissociation Constant (pKa)

13.28

Base Dissociation Constant (pKb)

5.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

E006-0047 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Agro:
  • Agro
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E006-0047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E006-0047?
Check Price and Availability of E006-0047, 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 E006-0047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E006-0047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E006-0047
  • 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 E006-0047 available by request