G071-0487 Screening compound: ethyl 3-({2-[(6-methyl-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]acetyl}amino)benzoate

G071-0487 Screening compound: ethyl 3-({2-[(6-methyl-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]acetyl}amino)benzoate
G071-0487 Screening compound: ethyl 3-({2-[(6-methyl-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]acetyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound G071-0487
ethyl 3-({2-[(6-methyl-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]acetyl}amino)benzoate

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

G071-0487

Molecular Formula

C22H20N4O5S2 (C22 H20 N4 O5 S2)

Compound Name

ethyl 3-({2-[(6-methyl-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl)sulfanyl]acetyl}amino)benzoate

IUPAC name

ethyl 3-[2-({9-methyl-88-dioxo-8lambda6-thia-359-triazatricyclo[8.4.0.0^{27}]tetradeca-1(14)2(7)351012-hexaen-4-yl}sulfanyl)acetamido]benzoate

SMILES

CCOC(c1cccc(NC(CSc(nc2)nc(-c(cccc3)c3N3C)c2S3(=O)=O)=O)c1)=O

InChI

InChI=1S/C22H20N4O5S2/c1-3-31-21(28)14-7-6-8-15(11-14)24-19(27)13-32-22-23-12-18-20(25-22)16-9-4-5-10-17(16)26(2)33(18,29)30/h4-12H,3,13H2,1-2H3,(H,24,27)

InChI Key

IGHNRMALEMFVLM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14979285

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.56

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.996

Distribution Coefficient, logD

3.996

Water Solubility, LogSw

-4.06

Polar Surface Area

94.346

Acid Dissociation Constant (pKa)

12.25

Base Dissociation Constant (pKb)

-0.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

G071-0487 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with G071-0487 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G071-0487?
Check Price and Availability of G071-0487, 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 G071-0487 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G071-0487
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G071-0487
  • 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 G071-0487 available by request