A0071044 Screening compound: N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide

A0071044 Screening compound: N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide
A0071044 Screening compound: N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0071044
N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide

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

A0071044

Molecular Formula

C35H33FN6O4S2 (C35 H33 FN6 O4 S2)

Compound Name

N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-3,4-dimethoxybenzamide

IUPAC name

N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-124-triazol-3-yl]methyl}-34-dimethoxybenzamide

SMILES

COc(ccc(C(NCc(n1CCc2ccccc2)nnc1SCC(N(C(C1)c(cc2)ccc2F)N=C1c1cccs1)=O)=O)c1)c1OC

InChI

InChI=1S/C35H33FN6O4S2/c1-45-29-15-12-25(19-30(29)46-2)34(44)37-21-32-38-39-35(41(32)17-16-23-7-4-3-5-8-23)48-22-33(43)42-28(24-10-13-26(36)14-11-24)20-27(40-42)31-9-6-18-47-31/h3-15,18-19,28H,16-17,20-22H2,1-2H3,(H,37,44)/t28-/m1/s1

InChI Key

PCZVOACHQJMQQF-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD04449323

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

684.82

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.498

Distribution Coefficient, logD

5.498

Water Solubility, LogSw

-5.52

Polar Surface Area

92.508

Acid Dissociation Constant (pKa)

13.44

Base Dissociation Constant (pKb)

2.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.90

A0071044 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 A0071044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0071044?
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What is the minimum amount of A0071044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0071044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0071044
  • 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 A0071044 available by request