Y501-2081 Screening compound: 4-{[({[2-(3-isobutoxyphenyl)-4-quinolyl]carbonyl}amino)carbothioyl]amino}benzoic acid

Y501-2081 Screening compound: 4-{[({[2-(3-isobutoxyphenyl)-4-quinolyl]carbonyl}amino)carbothioyl]amino}benzoic acid
Y501-2081 Screening compound: 4-{[({[2-(3-isobutoxyphenyl)-4-quinolyl]carbonyl}amino)carbothioyl]amino}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound Y501-2081
4-{[({[2-(3-isobutoxyphenyl)-4-quinolyl]carbonyl}amino)carbothioyl]amino}benzoic 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

Y501-2081

Molecular Formula

C28H25N3O4S (C28 H25 N3 O4 S)

Compound Name

4-{[({[2-(3-isobutoxyphenyl)-4-quinolyl]carbonyl}amino)carbothioyl]amino}benzoic acid

IUPAC name

4-{[({2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl}formamido)methanethioyl]amino}benzoic acid

SMILES

CC(C)COc1cccc(-c2nc3ccccc3c(C(NC(Nc(cc3)ccc3C(O)=O)=S)=O)c2)c1

InChI

InChI=1S/C28H25N3O4S/c1-17(2)16-35-21-7-5-6-19(14-21)25-15-23(22-8-3-4-9-24(22)30-25)26(32)31-28(36)29-20-12-10-18(11-13-20)27(33)34/h3-15,17H,16H2,1-2H3,(H,33,34)(H2,29,31,32,36)

InChI Key

WRLLFFXPRBBLEJ-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.59

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

7.025

Distribution Coefficient, logD

4.630

Water Solubility, LogSw

-5.68

Polar Surface Area

77.206

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

3.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.29

Y501-2081 in Drug Discovery

Included in Screening Libraries

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with Y501-2081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y501-2081?
Check Price and Availability of Y501-2081, 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 Y501-2081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y501-2081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y501-2081
  • 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 Y501-2081 available by request