A0070586 Screening compound: N-{[4-(2,5-dimethylphenyl)-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}-3,4-dimethoxybenzamide

A0070586 Screening compound: N-{[4-(2,5-dimethylphenyl)-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}-3,4-dimethoxybenzamide
A0070586 Screening compound: N-{[4-(2,5-dimethylphenyl)-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}-3,4-dimethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070586
N-{[4-(2,5-dimethylphenyl)-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}-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

A0070586

Molecular Formula

C36H36N6O5S2 (C36 H36 N6 O5 S2)

Compound Name

N-{[4-(2,5-dimethylphenyl)-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}-3,4-dimethoxybenzamide

IUPAC name

N-{[4-(25-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-124-triazol-3-yl]methyl}-34-dimethoxybenzamide

SMILES

Cc1cc(-n2c(SCC(N(C(C3)c(cc4)ccc4OC)N=C3c3cccs3)=O)nnc2CNC(c(cc2)cc(OC)c2OC)=O)c(C)cc1

InChI

InChI=1S/C36H36N6O5S2/c1-22-8-9-23(2)28(17-22)41-33(20-37-35(44)25-12-15-30(46-4)31(18-25)47-5)38-39-36(41)49-21-34(43)42-29(24-10-13-26(45-3)14-11-24)19-27(40-42)32-7-6-16-48-32/h6-18,29H,19-21H2,1-5H3,(H,37,44)/t29-/m1/s1

InChI Key

RYYKRIXYDQVTJG-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD04449267

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

696.85

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

6.029

Distribution Coefficient, logD

6.029

Water Solubility, LogSw

-5.48

Polar Surface Area

100.516

Acid Dissociation Constant (pKa)

12.84

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

References: we are preparing a list of scientific research reports with A0070586 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070586
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070586
  • 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 A0070586 available by request