D657-0066 Screening compound: 1-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~3~-(8-quinolyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

D657-0066 Screening compound: 1-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~3~-(8-quinolyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
D657-0066 Screening compound: 1-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~3~-(8-quinolyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D657-0066
1-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~3~-(8-quinolyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

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

D657-0066

Molecular Formula

C21H22N4O3S (C21 H22 N4 O3 S)

Compound Name

1-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)-N~3~-(8-quinolyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

IUPAC name

1-(11-dioxo-1lambda6-thiolan-3-yl)-N-(quinolin-8-yl)-4567-tetrahydro-1H-indazole-3-carboxamide

SMILES

O=C(c1nn(C(CC2)CS2(=O)=O)c2c1CCCC2)Nc1cccc2cccnc12

InChI

InChI=1S/C21H22N4O3S/c26-21(23-17-8-3-5-14-6-4-11-22-19(14)17)20-16-7-1-2-9-18(16)25(24-20)15-10-12-29(27,28)13-15/h3-6,8,11,15H,1-2,7,9-10,12-13H2,(H,23,26)/t15-/m1/s1

InChI Key

RODXGOGATUGXJH-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD18079411

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.284

Distribution Coefficient, logD

2.283

Water Solubility, LogSw

-2.74

Polar Surface Area

74.952

Acid Dissociation Constant (pKa)

10.83

Base Dissociation Constant (pKb)

3.80

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

D657-0066 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

GPCR Targeted Library (31838 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D657-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D657-0066?
Check Price and Availability of D657-0066, 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 D657-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D657-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D657-0066
  • 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 D657-0066 available by request