A0070334 Screening compound: N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide

A0070334 Screening compound: N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
A0070334 Screening compound: N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070334
N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide

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

A0070334

Molecular Formula

C34H31N7O5S2 (C34 H31 N7 O5 S2)

Compound Name

N-{[4-(2,3-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide

IUPAC name

N-{[4-(23-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-124-triazol-3-yl]methyl}-4-nitrobenzamide

SMILES

Cc1cccc(-n2c(SCC(N(C(C3)c(cc4)ccc4OC)N=C3c3cccs3)=O)nnc2CNC(c(cc2)ccc2[N+]([O-])=O)=O)c1C

InChI

InChI=1S/C34H31N7O5S2/c1-21-6-4-7-28(22(21)2)39-31(19-35-33(43)24-9-13-25(14-10-24)41(44)45)36-37-34(39)48-20-32(42)40-29(23-11-15-26(46-3)16-12-23)18-27(38-40)30-8-5-17-47-30/h4-17,29H,18-20H2,1-3H3,(H,35,43)/t29-/m1/s1

InChI Key

QMHUVECOWJQAKL-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD02650029

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

681.8

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

6.267

Distribution Coefficient, logD

6.267

Water Solubility, LogSw

-5.53

Polar Surface Area

118.637

Acid Dissociation Constant (pKa)

11.76

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.60

A0070334 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 A0070334 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070334?
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What is the minimum amount of A0070334 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070334
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070334
  • 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 A0070334 available by request