G549-0126 Screening compound: ethyl 5-{[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]methyl}-1,2-oxazole-3-carboxylate

G549-0126 Screening compound: ethyl 5-{[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]methyl}-1,2-oxazole-3-carboxylate
G549-0126 Screening compound: ethyl 5-{[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]methyl}-1,2-oxazole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound G549-0126
ethyl 5-{[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]methyl}-1,2-oxazole-3-carboxylate

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

G549-0126

Molecular Formula

C21H25N3O6S2 (C21 H25 N3 O6 S2)

Compound Name

ethyl 5-{[6-(azepane-1-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]methyl}-1,2-oxazole-3-carboxylate

IUPAC name

ethyl 5-{[6-(azepane-1-sulfonyl)-3-oxo-34-dihydro-2H-14-benzothiazin-4-yl]methyl}-12-oxazole-3-carboxylate

SMILES

CCOC(c1noc(CN2c(cc(cc3)S(N4CCCCCC4)(=O)=O)c3SCC2=O)c1)=O

InChI

InChI=1S/C21H25N3O6S2/c1-2-29-21(26)17-11-15(30-22-17)13-24-18-12-16(7-8-19(18)31-14-20(24)25)32(27,28)23-9-5-3-4-6-10-23/h7-8,11-12H,2-6,9-10,13-14H2,1H3

InChI Key

WBFAJKLFMWLNNP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15019031

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.58

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.392

Distribution Coefficient, logD

3.392

Water Solubility, LogSw

-3.93

Polar Surface Area

89.392

Acid Dissociation Constant (pKa)

20.50

Base Dissociation Constant (pKb)

-2.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.60

G549-0126 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with G549-0126 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G549-0126?
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What is the minimum amount of G549-0126 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G549-0126
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G549-0126
  • 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 G549-0126 available by request