E006-0300 Screening compound: 4-(2,5-dimethylphenyl)-N~1~-(10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)tetrahydro-1(2H)-pyrazinecarboxamide

E006-0300 Screening compound: 4-(2,5-dimethylphenyl)-N~1~-(10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)tetrahydro-1(2H)-pyrazinecarboxamide
E006-0300 Screening compound: 4-(2,5-dimethylphenyl)-N~1~-(10-ethyl-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 E006-0300
4-(2,5-dimethylphenyl)-N~1~-(10-ethyl-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

E006-0300

Molecular Formula

C28H30N4O2S (C28 H30 N4 O2 S)

Compound Name

4-(2,5-dimethylphenyl)-N~1~-(10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)tetrahydro-1(2H)-pyrazinecarboxamide

IUPAC name

4-(25-dimethylphenyl)-N-{9-ethyl-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(15)3(8)461113-hexaen-6-yl}piperazine-1-carboxamide

SMILES

CCN(c(cc(cc1)NC(N(CC2)CCN2c2c(C)ccc(C)c2)=O)c1Sc1c2cccc1)C2=O

InChI

InChI=1S/C28H30N4O2S/c1-4-32-24-18-21(11-12-26(24)35-25-8-6-5-7-22(25)27(32)33)29-28(34)31-15-13-30(14-16-31)23-17-19(2)9-10-20(23)3/h5-12,17-18H,4,13-16H2,1-3H3,(H,29,34)

InChI Key

HIGAVOXJIBHDRE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14836734

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.64

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.171

Distribution Coefficient, logD

6.169

Water Solubility, LogSw

-5.45

Polar Surface Area

43.825

Acid Dissociation Constant (pKa)

13.28

Base Dissociation Constant (pKb)

4.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

E006-0300 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Annotated Library (21441 compounds)

Antiviral Library (67538 compounds)

CNS targets activity set (6557 compounds)

Human GPCR Annotated Library (5539 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with E006-0300 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E006-0300?
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What is the minimum amount of E006-0300 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E006-0300
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E006-0300
  • 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 E006-0300 available by request