A0071053 Screening compound: 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}-4-nitrobenzamide

A0071053 Screening compound: 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}-4-nitrobenzamide
A0071053 Screening compound: 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}-4-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0071053
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}-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

A0071053

Molecular Formula

C34H31N7O5S2 (C34 H31 N7 O5 S2)

Compound Name

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}-4-nitrobenzamide

IUPAC name

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}-4-nitrobenzamide

SMILES

COc1ccc(C(C2)N(C(CSc3nnc(CNC(c(cc4)ccc4[N+]([O-])=O)=O)n3CCc3ccccc3)=O)N=C2c2cccs2)cc1

InChI

InChI=1S/C34H31N7O5S2/c1-46-27-15-11-24(12-16-27)29-20-28(30-8-5-19-47-30)38-40(29)32(42)22-48-34-37-36-31(39(34)18-17-23-6-3-2-4-7-23)21-35-33(43)25-9-13-26(14-10-25)41(44)45/h2-16,19,29H,17-18,20-22H2,1H3,(H,35,43)/t29-/m1/s1

InChI Key

WPXHPBOCVVGTDS-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD02650604

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

15.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

5.753

Distribution Coefficient, logD

5.753

Water Solubility, LogSw

-5.49

Polar Surface Area

118.173

Acid Dissociation Constant (pKa)

12.36

Base Dissociation Constant (pKb)

2.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.60

References: we are preparing a list of scientific research reports with A0071053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0071053?
Check Price and Availability of A0071053, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of A0071053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0071053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0071053
  • 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 A0071053 available by request