E589-4144 Screening compound: ethyl 4-[(2-methyl-5-oxo-2,3,5,6-tetrahydro[1,4]thiazino[2,3,4-hi]indol-7-yl)sulfonyl]tetrahydro-1(2H)-pyrazinecarboxylate

E589-4144 Screening compound: ethyl 4-[(2-methyl-5-oxo-2,3,5,6-tetrahydro[1,4]thiazino[2,3,4-hi]indol-7-yl)sulfonyl]tetrahydro-1(2H)-pyrazinecarboxylate
E589-4144 Screening compound: ethyl 4-[(2-methyl-5-oxo-2,3,5,6-tetrahydro[1,4]thiazino[2,3,4-hi]indol-7-yl)sulfonyl]tetrahydro-1(2H)-pyrazinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E589-4144
ethyl 4-[(2-methyl-5-oxo-2,3,5,6-tetrahydro[1,4]thiazino[2,3,4-hi]indol-7-yl)sulfonyl]tetrahydro-1(2H)-pyrazinecarboxylate

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

E589-4144

Molecular Formula

C18H23N3O5S2 (C18 H23 N3 O5 S2)

Compound Name

ethyl 4-[(2-methyl-5-oxo-2,3,5,6-tetrahydro[1,4]thiazino[2,3,4-hi]indol-7-yl)sulfonyl]tetrahydro-1(2H)-pyrazinecarboxylate

IUPAC name

ethyl 4-({10-methyl-2-oxo-9-thia-1-azatricyclo[6.3.1.0^{412}]dodeca-4(12)57-trien-5-yl}sulfonyl)piperazine-1-carboxylate

SMILES

CCOC(N(CC1)CCN1S(c(cc1)c(C2)c3c1SC(C)CN3C2=O)(=O)=O)=O

InChI

InChI=1S/C18H23N3O5S2/c1-3-26-18(23)19-6-8-20(9-7-19)28(24,25)15-5-4-14-17-13(15)10-16(22)21(17)11-12(2)27-14/h4-5,12H,3,6-11H2,1-2H3/t12-/m1/s1

InChI Key

NSDWSGUWPYYNLA-GFCCVEGCSA-N

MDL Number (MFCD)

MFCD14900949

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.53

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.055

Distribution Coefficient, logD

2.055

Water Solubility, LogSw

-2.37

Polar Surface Area

72.266

Acid Dissociation Constant (pKa)

10.09

Base Dissociation Constant (pKb)

-2.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.60

E589-4144 in Drug Discovery

Included in Screening Libraries

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

Purinergic Library (3321 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E589-4144 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E589-4144?
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What is the minimum amount of E589-4144 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E589-4144
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E589-4144
  • 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 E589-4144 available by request