A0071068 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0071068 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0071068 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-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 A0071068
N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-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

A0071068

Molecular Formula

C38H38N6O5S (C38 H38 N6 O5 S)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1C(CC1c(cccc2OC)c2OC)=NN1C(CSc1nnc(CNC(c2ccccc2)=O)n1CCc1ccccc1)=O

InChI

InChI=1S/C38H38N6O5S/c1-47-29-19-17-27(18-20-29)31-23-32(30-15-10-16-33(48-2)36(30)49-3)44(42-31)35(45)25-50-38-41-40-34(24-39-37(46)28-13-8-5-9-14-28)43(38)22-21-26-11-6-4-7-12-26/h4-20,32H,21-25H2,1-3H3,(H,39,46)/t32-/m0/s1

InChI Key

LRLXJKYHWZFUGY-YTTGMZPUSA-N

MDL Number (MFCD)

MFCD02650615

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

690.82

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.769

Distribution Coefficient, logD

5.769

Water Solubility, LogSw

-5.60

Polar Surface Area

99.120

Acid Dissociation Constant (pKa)

12.53

Base Dissociation Constant (pKb)

1.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.70

A0071068 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 A0071068 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0071068?
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What is the minimum amount of A0071068 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0071068
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0071068
  • 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 A0071068 available by request