A0070616 Screening compound: N-{[5-({2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide

A0070616 Screening compound: N-{[5-({2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide
A0070616 Screening compound: N-{[5-({2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070616
N-{[5-({2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)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

A0070616

Molecular Formula

C34H37N7O5S2 (C34 H37 N7 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

Cc1ccc(C(C2)N(C(CSc3nnc(CNC(c(cc4)ccc4S(N4CCCC4)(=O)=O)=O)n3C)=O)N=C2c(cc2)ccc2OC)cc1

InChI

InChI=1S/C34H37N7O5S2/c1-23-6-8-25(9-7-23)30-20-29(24-10-14-27(46-3)15-11-24)38-41(30)32(42)22-47-34-37-36-31(39(34)2)21-35-33(43)26-12-16-28(17-13-26)48(44,45)40-18-4-5-19-40/h6-17,30H,4-5,18-22H2,1-3H3,(H,35,43)/t30-/m0/s1

InChI Key

ACQTXWQFKFNJIC-PMERELPUSA-N

MDL Number (MFCD)

MFCD02650249

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

687.84

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

4.252

Distribution Coefficient, logD

4.252

Water Solubility, LogSw

-4.07

Polar Surface Area

116.953

Acid Dissociation Constant (pKa)

12.02

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.40

A0070616 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with A0070616 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070616?
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What is the minimum amount of A0070616 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070616
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070616
  • 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 A0070616 available by request