G071-0431 Screening compound: 2-{[6-(2-methylbenzyl)-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl}-N~1~-phenethylacetamide

G071-0431 Screening compound: 2-{[6-(2-methylbenzyl)-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl}-N~1~-phenethylacetamide
G071-0431 Screening compound: 2-{[6-(2-methylbenzyl)-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl}-N~1~-phenethylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G071-0431
2-{[6-(2-methylbenzyl)-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl}-N~1~-phenethylacetamide

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

G071-0431

Molecular Formula

C28H26N4O3S2 (C28 H26 N4 O3 S2)

Compound Name

2-{[6-(2-methylbenzyl)-5,5-dioxo-5,6-dihydro-5lambda~6~-pyrimido[5,4-c][2,1]benzothiazin-2-yl]sulfanyl}-N~1~-phenethylacetamide

IUPAC name

2-({9-[(2-methylphenyl)methyl]-88-dioxo-8lambda6-thia-359-triazatricyclo[8.4.0.0^{27}]tetradeca-1(14)2(7)351012-hexaen-4-yl}sulfanyl)-N-(2-phenylethyl)acetamide

SMILES

Cc1c(CN(c(cccc2)c2-c2c3cnc(SCC(NCCc4ccccc4)=O)n2)S3(=O)=O)cccc1

InChI

InChI=1S/C28H26N4O3S2/c1-20-9-5-6-12-22(20)18-32-24-14-8-7-13-23(24)27-25(37(32,34)35)17-30-28(31-27)36-19-26(33)29-16-15-21-10-3-2-4-11-21/h2-14,17H,15-16,18-19H2,1H3,(H,29,33)

InChI Key

CZKGXUTZKVHREM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14979238

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

530.67

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.606

Distribution Coefficient, logD

4.606

Water Solubility, LogSw

-4.34

Polar Surface Area

73.480

Acid Dissociation Constant (pKa)

14.69

Base Dissociation Constant (pKb)

3.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.90

G071-0431 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with G071-0431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G071-0431?
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What is the minimum amount of G071-0431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G071-0431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G071-0431
  • 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 G071-0431 available by request