A0071070 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide

A0071070 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide
A0071070 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0071070
N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-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

A0071070

Molecular Formula

C36H36N6O5S2 (C36 H36 N6 O5 S2)

Compound Name

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

IUPAC name

N-{[5-({2-[5-(23-dimethoxyphenyl)-3-(4-methoxyphenyl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-124-triazol-3-yl]methyl}thiophene-2-carboxamide

SMILES

COc(cc1)ccc1C(CC1c(cccc2OC)c2OC)=NN1C(CSc1nnc(CNC(c2cccs2)=O)n1CCc1ccccc1)=O

InChI

InChI=1S/C36H36N6O5S2/c1-45-26-16-14-25(15-17-26)28-21-29(27-11-7-12-30(46-2)34(27)47-3)42(40-28)33(43)23-49-36-39-38-32(22-37-35(44)31-13-8-20-48-31)41(36)19-18-24-9-5-4-6-10-24/h4-17,20,29H,18-19,21-23H2,1-3H3,(H,37,44)/t29-/m0/s1

InChI Key

PVEUMWRBOXBFPZ-LJAQVGFWSA-N

MDL Number (MFCD)

MFCD02650617

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

5.709

Distribution Coefficient, logD

5.709

Water Solubility, LogSw

-5.52

Polar Surface Area

100.139

Acid Dissociation Constant (pKa)

13.43

Base Dissociation Constant (pKb)

1.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

A0071070 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with A0071070 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0071070?
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What is the minimum amount of A0071070 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0071070
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0071070
  • 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 A0071070 available by request