A0070979 Screening compound: N-{[4-benzyl-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}-2-methyl-3-nitrobenzamide

A0070979 Screening compound: N-{[4-benzyl-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}-2-methyl-3-nitrobenzamide
A0070979 Screening compound: N-{[4-benzyl-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}-2-methyl-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070979
N-{[4-benzyl-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}-2-methyl-3-nitrobenzamide

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

A0070979

Molecular Formula

C34H31N7O5S2 (C34 H31 N7 O5 S2)

Compound Name

N-{[4-benzyl-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}-2-methyl-3-nitrobenzamide

IUPAC name

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

SMILES

Cc(c([N+]([O-])=O)ccc1)c1C(NCc(n1Cc2ccccc2)nnc1SCC(N(C(C1)c(cc2)ccc2OC)N=C1c1cccs1)=O)=O

InChI

InChI=1S/C34H31N7O5S2/c1-22-26(10-6-11-28(22)41(44)45)33(43)35-19-31-36-37-34(39(31)20-23-8-4-3-5-9-23)48-21-32(42)40-29(24-13-15-25(46-2)16-14-24)18-27(38-40)30-12-7-17-47-30/h3-17,29H,18-21H2,1-2H3,(H,35,43)/t29-/m1/s1

InChI Key

OGAZNZFNZIVABP-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD04449310

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

681.8

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

6.216

Distribution Coefficient, logD

6.216

Water Solubility, LogSw

-5.63

Polar Surface Area

117.893

Acid Dissociation Constant (pKa)

10.85

Base Dissociation Constant (pKb)

-0.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.60

A0070979 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 A0070979 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of A0070979 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070979
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070979
  • 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 A0070979 available by request