A0070328 Screening compound: N-{[4-(2-methoxyphenyl)-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}-4-nitrobenzamide

A0070328 Screening compound: N-{[4-(2-methoxyphenyl)-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}-4-nitrobenzamide
A0070328 Screening compound: N-{[4-(2-methoxyphenyl)-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}-4-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070328
N-{[4-(2-methoxyphenyl)-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}-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

A0070328

Molecular Formula

C33H29N7O6S2 (C33 H29 N7 O6 S2)

Compound Name

N-{[4-(2-methoxyphenyl)-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}-4-nitrobenzamide

IUPAC name

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

SMILES

COc1ccc(C(C2)N(C(CSc3nnc(CNC(c(cc4)ccc4[N+]([O-])=O)=O)n3-c(cccc3)c3OC)=O)N=C2c2cccs2)cc1

InChI

InChI=1S/C33H29N7O6S2/c1-45-24-15-11-21(12-16-24)27-18-25(29-8-5-17-47-29)37-39(27)31(41)20-48-33-36-35-30(38(33)26-6-3-4-7-28(26)46-2)19-34-32(42)22-9-13-23(14-10-22)40(43)44/h3-17,27H,18-20H2,1-2H3,(H,34,42)/t27-/m1/s1

InChI Key

BNFXPYWEYXNSAH-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD02650026

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

683.77

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

5.174

Distribution Coefficient, logD

5.174

Water Solubility, LogSw

-5.03

Polar Surface Area

126.267

Acid Dissociation Constant (pKa)

12.26

Base Dissociation Constant (pKb)

3.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

A0070328 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 A0070328 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070328?
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What is the minimum amount of A0070328 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070328
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070328
  • 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 A0070328 available by request