A0071021 Screening compound: 2-methoxy-N-{[5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0071021 Screening compound: 2-methoxy-N-{[5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0071021 Screening compound: 2-methoxy-N-{[5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0071021
2-methoxy-N-{[5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

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

A0071021

Molecular Formula

C35H34N6O3S2 (C35 H34 N6 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

Cc1ccc(C(C2)N(C(CSc3nnc(CNC(c(cccc4)c4OC)=O)n3CCc3ccccc3)=O)N=C2c2cccs2)cc1

InChI

InChI=1S/C35H34N6O3S2/c1-24-14-16-26(17-15-24)29-21-28(31-13-8-20-45-31)39-41(29)33(42)23-46-35-38-37-32(40(35)19-18-25-9-4-3-5-10-25)22-36-34(43)27-11-6-7-12-30(27)44-2/h3-17,20,29H,18-19,21-23H2,1-2H3,(H,36,43)/t29-/m1/s1

InChI Key

MSWNNPMURDQMEI-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD02650580

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

650.83

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

6.391

Distribution Coefficient, logD

6.391

Water Solubility, LogSw

-5.78

Polar Surface Area

84.878

Acid Dissociation Constant (pKa)

11.25

Base Dissociation Constant (pKb)

2.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.90

A0071021 in Drug Discovery

Included in Screening Libraries

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 A0071021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0071021?
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What is the minimum amount of A0071021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0071021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0071021
  • 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 A0071021 available by request