A0071058 Screening compound: 3,5-dimethoxy-N-{[5-({2-[5-(4-methoxyphenyl)-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}benzamide

A0071058 Screening compound: 3,5-dimethoxy-N-{[5-({2-[5-(4-methoxyphenyl)-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}benzamide
A0071058 Screening compound: 3,5-dimethoxy-N-{[5-({2-[5-(4-methoxyphenyl)-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}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0071058
3,5-dimethoxy-N-{[5-({2-[5-(4-methoxyphenyl)-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}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

A0071058

Molecular Formula

C36H36N6O5S2 (C36 H36 N6 O5 S2)

Compound Name

3,5-dimethoxy-N-{[5-({2-[5-(4-methoxyphenyl)-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}benzamide

IUPAC name

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

SMILES

COc1ccc(C(C2)N(C(CSc3nnc(CNC(c4cc(OC)cc(OC)c4)=O)n3CCc3ccccc3)=O)N=C2c2cccs2)cc1

InChI

InChI=1S/C36H36N6O5S2/c1-45-27-13-11-25(12-14-27)31-21-30(32-10-7-17-48-32)40-42(31)34(43)23-49-36-39-38-33(41(36)16-15-24-8-5-4-6-9-24)22-37-35(44)26-18-28(46-2)20-29(19-26)47-3/h4-14,17-20,31H,15-16,21-23H2,1-3H3,(H,37,44)/t31-/m1/s1

InChI Key

UNZDDPHILDTDGH-WJOKGBTCSA-N

MDL Number (MFCD)

MFCD02650608

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

16.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

6.093

Distribution Coefficient, logD

6.093

Water Solubility, LogSw

-5.48

Polar Surface Area

99.879

Acid Dissociation Constant (pKa)

13.74

Base Dissociation Constant (pKb)

2.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

References: we are preparing a list of scientific research reports with A0071058 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of A0071058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0071058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0071058
  • 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 A0071058 available by request