Y500-6742 Screening compound: 2-amino-4-{3-methoxy-4-[(4-nitrobenzyl)oxy]phenyl}-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-3-yl cyanide

Y500-6742 Screening compound: 2-amino-4-{3-methoxy-4-[(4-nitrobenzyl)oxy]phenyl}-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-3-yl cyanide
Y500-6742 Screening compound: 2-amino-4-{3-methoxy-4-[(4-nitrobenzyl)oxy]phenyl}-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-3-yl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y500-6742
2-amino-4-{3-methoxy-4-[(4-nitrobenzyl)oxy]phenyl}-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-3-yl cyanide

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

Y500-6742

Molecular Formula

C26H26N4O4 (C26 H26 N4 O4)

Compound Name

2-amino-4-{3-methoxy-4-[(4-nitrobenzyl)oxy]phenyl}-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-3-yl cyanide

IUPAC name

2-amino-4-{3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl}-5H6H7H8H9H10H-cycloocta[b]pyridine-3-carbonitrile

SMILES

COc(cc(cc1)-c(c(CCCCCC2)c2nc2N)c2C#N)c1OCc(cc1)ccc1[N+]([O-])=O

InChI

InChI=1S/C26H26N4O4/c1-33-24-14-18(10-13-23(24)34-16-17-8-11-19(12-9-17)30(31)32)25-20-6-4-2-3-5-7-22(20)29-26(28)21(25)15-27/h8-14H,2-7,16H2,1H3,(H2,28,29)

InChI Key

DPUVXBBLABWBKD-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.348

Distribution Coefficient, logD

5.348

Water Solubility, LogSw

-5.49

Polar Surface Area

96.414

Acid Dissociation Constant (pKa)

18.94

Base Dissociation Constant (pKb)

3.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.77

Y500-6742 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 Y500-6742 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y500-6742?
Check Price and Availability of Y500-6742, 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 Y500-6742 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y500-6742
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y500-6742
  • 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 Y500-6742 available by request