Y041-8813 Screening compound: N-{1-[(4-chlorophenyl)methyl]-1H-indol-6-yl}-3-(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanamide

Y041-8813 Screening compound: N-{1-[(4-chlorophenyl)methyl]-1H-indol-6-yl}-3-(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanamide
Y041-8813 Screening compound: N-{1-[(4-chlorophenyl)methyl]-1H-indol-6-yl}-3-(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y041-8813
N-{1-[(4-chlorophenyl)methyl]-1H-indol-6-yl}-3-(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanamide

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

Y041-8813

Molecular Formula

C21H18ClN5O3 (C21 H18 ClN5 O3)

Compound Name

N-{1-[(4-chlorophenyl)methyl]-1H-indol-6-yl}-3-(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)propanamide

IUPAC name

N-{1-[(4-chlorophenyl)methyl]-1H-indol-6-yl}-3-(3-hydroxy-5-oxo-45-dihydro-124-triazin-6-yl)propanamide

SMILES

OC(N1)=NN=C(CCC(Nc2cc(n(Cc(cc3)ccc3Cl)cc3)c3cc2)=O)C1=O

InChI

InChI=1S/C21H18ClN5O3/c22-15-4-1-13(2-5-15)12-27-10-9-14-3-6-16(11-18(14)27)23-19(28)8-7-17-20(29)24-21(30)26-25-17/h1-6,9-11H,7-8,12H2,(H,23,28)(H2,24,26,29,30)

InChI Key

YKIQLWHBTDGTHJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD23139529

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.86

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.875

Distribution Coefficient, logD

-0.615

Water Solubility, LogSw

-3.36

Polar Surface Area

87.554

Acid Dissociation Constant (pKa)

3.91

Base Dissociation Constant (pKb)

2.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.29

Y041-8813 in Drug Discovery

Included in Screening Libraries

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

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with Y041-8813 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y041-8813?
Check Price and Availability of Y041-8813, 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 Y041-8813 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y041-8813
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y041-8813
  • 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 Y041-8813 available by request