D112-0171 Screening compound: 6-({[(4-butoxyphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylic acid

D112-0171 Screening compound: 6-({[(4-butoxyphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylic acid
D112-0171 Screening compound: 6-({[(4-butoxyphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D112-0171
6-({[(4-butoxyphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylic acid

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

D112-0171

Molecular Formula

C18H20N2O4S (C18 H20 N2 O4 S)

Compound Name

6-({[(4-butoxyphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylic acid

IUPAC name

6-({[(4-butoxyphenyl)carbamoyl]methyl}sulfanyl)pyridine-3-carboxylic acid

SMILES

CCCCOc(cc1)ccc1NC(CSc(cc1)ncc1C(O)=O)=O

InChI

InChI=1S/C18H20N2O4S/c1-2-3-10-24-15-7-5-14(6-8-15)20-16(21)12-25-17-9-4-13(11-19-17)18(22)23/h4-9,11H,2-3,10,12H2,1H3,(H,20,21)(H,22,23)

InChI Key

VRBZXXHJNCYARH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14811957

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.916

Distribution Coefficient, logD

1.041

Water Solubility, LogSw

-3.74

Polar Surface Area

67.441

Acid Dissociation Constant (pKa)

4.53

Base Dissociation Constant (pKb)

3.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

D112-0171 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Glucocorticoid receptors Library (4806 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
Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
  • Endocrine
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with D112-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D112-0171?
Check Price and Availability of D112-0171, 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 D112-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D112-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D112-0171
  • 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 D112-0171 available by request