G856-0999 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{[3-(3-methoxyphenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetamide

G856-0999 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{[3-(3-methoxyphenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetamide
G856-0999 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{[3-(3-methoxyphenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G856-0999
N-(2H-1,3-benzodioxol-5-yl)-2-{[3-(3-methoxyphenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetamide

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

G856-0999

Molecular Formula

C26H20N4O5S (C26 H20 N4 O5 S)

Compound Name

N-(2H-1,3-benzodioxol-5-yl)-2-{[3-(3-methoxyphenyl)-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl]sulfanyl}acetamide

IUPAC name

N-(2H-13-benzodioxol-5-yl)-2-{[3-(3-methoxyphenyl)-4-oxo-3H4H5H-pyrimido[54-b]indol-2-yl]sulfanyl}acetamide

SMILES

COc1cccc(N(C2=O)C(SCC(Nc(cc3)cc4c3OCO4)=O)=Nc3c2[nH]c2c3cccc2)c1

InChI

InChI=1S/C26H20N4O5S/c1-33-17-6-4-5-16(12-17)30-25(32)24-23(18-7-2-3-8-19(18)28-24)29-26(30)36-13-22(31)27-15-9-10-20-21(11-15)35-14-34-20/h2-12,28H,13-14H2,1H3,(H,27,31)

InChI Key

HTHKWKDELOSYKP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04458323

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.045

Distribution Coefficient, logD

4.045

Water Solubility, LogSw

-4.30

Polar Surface Area

80.926

Acid Dissociation Constant (pKa)

11.81

Base Dissociation Constant (pKb)

1.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.50

G856-0999 in Drug Discovery

Included in Screening Libraries

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

Cysteine Proteases Inhibitors Library (7839 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with G856-0999 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G856-0999?
Check Price and Availability of G856-0999, 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 G856-0999 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G856-0999
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G856-0999
  • 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 G856-0999 available by request