G856-6801 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)acetamide

G856-6801 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)acetamide
G856-6801 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G856-6801
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-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

G856-6801

Molecular Formula

C21H17N5O4S (C21 H17 N5 O4 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-({7-oxo-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)acetamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-({7-oxo-5-phenyl-7H8H-[124]triazolo[43-a]pyrimidin-3-yl}sulfanyl)acetamide

SMILES

O=C(CSc1nnc(N2)n1C(c1ccccc1)=CC2=O)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C21H17N5O4S/c27-18-9-15(14-4-2-1-3-5-14)26-20(23-18)24-25-21(26)31-11-19(28)22-10-13-6-7-16-17(8-13)30-12-29-16/h1-9H,10-12H2,(H,22,28)(H,23,24,27)

InChI Key

LDHUABXEEZPITN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06714150

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.46

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

2.196

Distribution Coefficient, logD

2.189

Water Solubility, LogSw

-2.87

Polar Surface Area

93.422

Acid Dissociation Constant (pKa)

9.19

Base Dissociation Constant (pKb)

-1.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

G856-6801 in Drug Discovery

Included in Screening Libraries

BRD4 Targeted Library (4534 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
Targets:
  • Others

References: we are preparing a list of scientific research reports with G856-6801 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G856-6801?
Check Price and Availability of G856-6801, 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 G856-6801 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G856-6801
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G856-6801
  • 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 G856-6801 available by request