G680-0466 Screening compound: 1-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-1H-pyrazol-1-yl]-2-(2-nitrophenoxy)ethan-1-one

G680-0466 Screening compound: 1-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-1H-pyrazol-1-yl]-2-(2-nitrophenoxy)ethan-1-one
G680-0466 Screening compound: 1-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-1H-pyrazol-1-yl]-2-(2-nitrophenoxy)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound G680-0466
1-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-1H-pyrazol-1-yl]-2-(2-nitrophenoxy)ethan-1-one

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

G680-0466

Molecular Formula

C22H22N4O6S (C22 H22 N4 O6 S)

Compound Name

1-[3,5-dimethyl-4-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)-1H-pyrazol-1-yl]-2-(2-nitrophenoxy)ethan-1-one

IUPAC name

1-[35-dimethyl-4-(1234-tetrahydroisoquinoline-2-sulfonyl)-1H-pyrazol-1-yl]-2-(2-nitrophenoxy)ethan-1-one

SMILES

Cc(n(C(COc(cccc1)c1[N+]([O-])=O)=O)nc1C)c1S(N(CC1)Cc2c1cccc2)(=O)=O

InChI

InChI=1S/C22H22N4O6S/c1-15-22(33(30,31)24-12-11-17-7-3-4-8-18(17)13-24)16(2)25(23-15)21(27)14-32-20-10-6-5-9-19(20)26(28)29/h3-10H,11-14H2,1-2H3

InChI Key

XEKJPRUSZKNHCG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09237180

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.51

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.125

Distribution Coefficient, logD

2.125

Water Solubility, LogSw

-2.53

Polar Surface Area

99.364

Acid Dissociation Constant (pKa)

16.75

Base Dissociation Constant (pKb)

-2.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

G680-0466 in Drug Discovery

Included in Screening Libraries

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

Glucocorticoid receptors Library (4806 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
  • Endocrine
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with G680-0466 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G680-0466?
Check Price and Availability of G680-0466, 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 G680-0466 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G680-0466
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G680-0466
  • 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 G680-0466 available by request