A0070579 Screening compound: 3,4-dimethoxy-N-{[4-(2-methoxyphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0070579 Screening compound: 3,4-dimethoxy-N-{[4-(2-methoxyphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0070579 Screening compound: 3,4-dimethoxy-N-{[4-(2-methoxyphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070579
3,4-dimethoxy-N-{[4-(2-methoxyphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}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

A0070579

Molecular Formula

C35H34N6O6S2 (C35 H34 N6 O6 S2)

Compound Name

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

IUPAC name

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

SMILES

COc1ccc(C(C2)N(C(CSc3nnc(CNC(c(cc4)cc(OC)c4OC)=O)n3-c(cccc3)c3OC)=O)N=C2c2cccs2)cc1

InChI

InChI=1S/C35H34N6O6S2/c1-44-24-14-11-22(12-15-24)27-19-25(31-10-7-17-48-31)39-41(27)33(42)21-49-35-38-37-32(40(35)26-8-5-6-9-28(26)45-2)20-36-34(43)23-13-16-29(46-3)30(18-23)47-4/h5-18,27H,19-21H2,1-4H3,(H,36,43)/t27-/m1/s1

InChI Key

KJVHVVAYWDWCSD-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD04449263

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

698.82

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

4.873

Distribution Coefficient, logD

4.873

Water Solubility, LogSw

-4.59

Polar Surface Area

108.146

Acid Dissociation Constant (pKa)

13.35

Base Dissociation Constant (pKb)

3.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.90

References: we are preparing a list of scientific research reports with A0070579 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070579?
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What is the minimum amount of A0070579 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070579
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070579
  • 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 A0070579 available by request