A0070551 Screening compound: N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide

A0070551 Screening compound: N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide
A0070551 Screening compound: N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070551
N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide

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

A0070551

Molecular Formula

C36H36N6O5S2 (C36 H36 N6 O5 S2)

Compound Name

N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide

IUPAC name

N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-124-triazol-3-yl]methyl}-35-dimethoxybenzamide

SMILES

CCOc(cc1)ccc1-n1c(SCC(N(C(C2)c3ccc(C)cc3)N=C2c2cccs2)=O)nnc1CNC(c1cc(OC)cc(OC)c1)=O

InChI

InChI=1S/C36H36N6O5S2/c1-5-47-27-14-12-26(13-15-27)41-33(21-37-35(44)25-17-28(45-3)19-29(18-25)46-4)38-39-36(41)49-22-34(43)42-31(24-10-8-23(2)9-11-24)20-30(40-42)32-7-6-16-48-32/h6-19,31H,5,20-22H2,1-4H3,(H,37,44)/t31-/m1/s1

InChI Key

XRGILEZUTYZLSS-WJOKGBTCSA-N

MDL Number (MFCD)

MFCD02650201

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

696.85

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

6.547

Distribution Coefficient, logD

6.547

Water Solubility, LogSw

-5.55

Polar Surface Area

100.223

Acid Dissociation Constant (pKa)

13.15

Base Dissociation Constant (pKb)

-0.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

A0070551 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 A0070551 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070551?
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What is the minimum amount of A0070551 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070551
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070551
  • 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 A0070551 available by request