A0071013 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide

A0071013 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
A0071013 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0071013
N-{[5-({2-[3-(4-bromophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}furan-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

A0071013

Molecular Formula

C34H31BrN6O3S (C34 H31 BrN6 O3 S)

Compound Name

N-{[5-({2-[3-(4-bromophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide

IUPAC name

N-{[5-({2-[3-(4-bromophenyl)-5-(4-methylphenyl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-124-triazol-3-yl]methyl}furan-2-carboxamide

SMILES

Cc1ccc(C(C2)N(C(CSc3nnc(CNC(c4ccco4)=O)n3CCc3ccccc3)=O)N=C2c(cc2)ccc2Br)cc1

InChI

InChI=1S/C34H31BrN6O3S/c1-23-9-11-26(12-10-23)29-20-28(25-13-15-27(35)16-14-25)39-41(29)32(42)22-45-34-38-37-31(21-36-33(43)30-8-5-19-44-30)40(34)18-17-24-6-3-2-4-7-24/h2-16,19,29H,17-18,20-22H2,1H3,(H,36,43)/t29-/m1/s1

InChI Key

BBAPMFYPWZHHTF-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD02650574

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

683.63

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

6.422

Distribution Coefficient, logD

6.422

Water Solubility, LogSw

-5.76

Polar Surface Area

84.807

Acid Dissociation Constant (pKa)

12.98

Base Dissociation Constant (pKb)

2.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.60

A0071013 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 A0071013 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of A0071013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0071013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0071013
  • 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 A0071013 available by request