A0070608 Screening compound: 4-(dimethylsulfamoyl)-N-{[5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0070608 Screening compound: 4-(dimethylsulfamoyl)-N-{[5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0070608 Screening compound: 4-(dimethylsulfamoyl)-N-{[5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070608
4-(dimethylsulfamoyl)-N-{[5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-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

A0070608

Molecular Formula

C34H33N7O4S3 (C34 H33 N7 O4 S3)

Compound Name

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

IUPAC name

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

SMILES

Cc1ccc(C(C2)N(C(CSc3nnc(CNC(c(cc4)ccc4S(N(C)C)(=O)=O)=O)n3-c3ccccc3)=O)N=C2c2cccs2)cc1

InChI

InChI=1S/C34H33N7O4S3/c1-23-11-13-24(14-12-23)29-20-28(30-10-7-19-46-30)38-41(29)32(42)22-47-34-37-36-31(40(34)26-8-5-4-6-9-26)21-35-33(43)25-15-17-27(18-16-25)48(44,45)39(2)3/h4-19,29H,20-22H2,1-3H3,(H,35,43)/t29-/m0/s1

InChI Key

LLEXMWPLUGGVNX-LJAQVGFWSA-N

MDL Number (MFCD)

MFCD02650241

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

699.88

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.129

Distribution Coefficient, logD

5.129

Water Solubility, LogSw

-5.01

Polar Surface Area

111.676

Acid Dissociation Constant (pKa)

11.43

Base Dissociation Constant (pKb)

-0.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.60

A0070608 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 A0070608 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070608?
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What is the minimum amount of A0070608 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070608
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070608
  • 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 A0070608 available by request