A0071005 Screening compound: N-{[4-benzyl-5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide

A0071005 Screening compound: N-{[4-benzyl-5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
A0071005 Screening compound: N-{[4-benzyl-5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0071005
N-{[4-benzyl-5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-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

A0071005

Molecular Formula

C34H31N7O6S2 (C34 H31 N7 O6 S2)

Compound Name

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

IUPAC name

N-{[4-benzyl-5-({2-[5-(23-dimethoxyphenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-124-triazol-3-yl]methyl}-4-nitrobenzamide

SMILES

COc1cccc(C(C2)N(C(CSc3nnc(CNC(c(cc4)ccc4[N+]([O-])=O)=O)n3Cc3ccccc3)=O)N=C2c2cccs2)c1OC

InChI

InChI=1S/C34H31N7O6S2/c1-46-28-11-6-10-25(32(28)47-2)27-18-26(29-12-7-17-48-29)38-40(27)31(42)21-49-34-37-36-30(39(34)20-22-8-4-3-5-9-22)19-35-33(43)23-13-15-24(16-14-23)41(44)45/h3-17,27H,18-21H2,1-2H3,(H,35,43)/t27-/m1/s1

InChI Key

JPEDLMZMKMCGHT-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD02650568

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

697.8

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

5.505

Distribution Coefficient, logD

5.505

Water Solubility, LogSw

-5.54

Polar Surface Area

125.998

Acid Dissociation Constant (pKa)

12.36

Base Dissociation Constant (pKb)

0.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.60

References: we are preparing a list of scientific research reports with A0071005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0071005?
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What is the minimum amount of A0071005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0071005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0071005
  • 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 A0071005 available by request