Y501-2112 Screening compound: ethyl 4-{[({[2-(3-isobutoxyphenyl)-4-quinolyl]carbonyl}amino)carbothioyl]amino}benzoate

Y501-2112 Screening compound: ethyl 4-{[({[2-(3-isobutoxyphenyl)-4-quinolyl]carbonyl}amino)carbothioyl]amino}benzoate
Y501-2112 Screening compound: ethyl 4-{[({[2-(3-isobutoxyphenyl)-4-quinolyl]carbonyl}amino)carbothioyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y501-2112
ethyl 4-{[({[2-(3-isobutoxyphenyl)-4-quinolyl]carbonyl}amino)carbothioyl]amino}benzoate

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

Y501-2112

Molecular Formula

C30H29N3O4S (C30 H29 N3 O4 S)

Compound Name

ethyl 4-{[({[2-(3-isobutoxyphenyl)-4-quinolyl]carbonyl}amino)carbothioyl]amino}benzoate

IUPAC name

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

SMILES

CCOC(c(cc1)ccc1NC(NC(c1cc(-c2cc(OCC(C)C)ccc2)nc2ccccc12)=O)=S)=O

InChI

InChI=1S/C30H29N3O4S/c1-4-36-29(35)20-12-14-22(15-13-20)31-30(38)33-28(34)25-17-27(32-26-11-6-5-10-24(25)26)21-8-7-9-23(16-21)37-18-19(2)3/h5-17,19H,4,18H2,1-3H3,(H2,31,33,34,38)

InChI Key

PHIYZAHCFPBSQE-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

527.64

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

7.778

Distribution Coefficient, logD

7.778

Water Solubility, LogSw

-5.92

Polar Surface Area

69.552

Acid Dissociation Constant (pKa)

10.94

Base Dissociation Constant (pKb)

3.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

Y501-2112 in Drug Discovery

Included in Screening Libraries

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with Y501-2112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y501-2112?
Check Price and Availability of Y501-2112, 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 Y501-2112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y501-2112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y501-2112
  • 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 Y501-2112 available by request