A0070896 Screening compound: N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2,3-dimethylphenyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide

A0070896 Screening compound: N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2,3-dimethylphenyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide
A0070896 Screening compound: N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2,3-dimethylphenyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070896
N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2,3-dimethylphenyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide

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

A0070896

Molecular Formula

C35H34N6O4S2 (C35 H34 N6 O4 S2)

Compound Name

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

IUPAC name

N-{[5-({2-[35-bis(4-methoxyphenyl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(23-dimethylphenyl)-4H-124-triazol-3-yl]methyl}thiophene-2-carboxamide

SMILES

Cc1cccc(-n2c(SCC(N(C(C3)c(cc4)ccc4OC)N=C3c(cc3)ccc3OC)=O)nnc2CNC(c2cccs2)=O)c1C

InChI

InChI=1S/C35H34N6O4S2/c1-22-7-5-8-29(23(22)2)40-32(20-36-34(43)31-9-6-18-46-31)37-38-35(40)47-21-33(42)41-30(25-12-16-27(45-4)17-13-25)19-28(39-41)24-10-14-26(44-3)15-11-24/h5-18,30H,19-21H2,1-4H3,(H,36,43)/t30-/m0/s1

InChI Key

JFNYBIOKHCSRKU-PMERELPUSA-N

MDL Number (MFCD)

MFCD02650479

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

666.83

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

6.321

Distribution Coefficient, logD

6.321

Water Solubility, LogSw

-5.55

Polar Surface Area

92.799

Acid Dissociation Constant (pKa)

12.83

Base Dissociation Constant (pKb)

1.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.90

A0070896 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 A0070896 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070896?
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What is the minimum amount of A0070896 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070896
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070896
  • 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 A0070896 available by request