A0070954 Screening compound: N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide

A0070954 Screening compound: N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide
A0070954 Screening compound: N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070954
N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-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

A0070954

Molecular Formula

C33H29FN6O3S2 (C33 H29 FN6 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1C(CC1c(cc2)ccc2F)=NN1C(CSc1nnc(CNC(c2cccs2)=O)n1Cc1ccccc1)=O

InChI

InChI=1S/C33H29FN6O3S2/c1-43-26-15-11-23(12-16-26)27-18-28(24-9-13-25(34)14-10-24)40(38-27)31(41)21-45-33-37-36-30(19-35-32(42)29-8-5-17-44-29)39(33)20-22-6-3-2-4-7-22/h2-17,28H,18-21H2,1H3,(H,35,42)/t28-/m0/s1

InChI Key

GSQBBBIKJGBNAK-NDEPHWFRSA-N

MDL Number (MFCD)

MFCD02650530

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

640.76

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.705

Distribution Coefficient, logD

5.705

Water Solubility, LogSw

-5.54

Polar Surface Area

84.813

Acid Dissociation Constant (pKa)

13.43

Base Dissociation Constant (pKb)

-0.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

A0070954 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 A0070954 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070954?
Check Price and Availability of A0070954, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of A0070954 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070954
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070954
  • 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 A0070954 available by request