A0070518 Screening compound: N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-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

A0070518 Screening compound: N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-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
A0070518 Screening compound: N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-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 A0070518
N-{[4-(4-ethoxyphenyl)-5-({2-[5-(4-methylphenyl)-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

A0070518

Molecular Formula

C35H33N7O5S2 (C35 H33 N7 O5 S2)

Compound Name

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

SMILES

CCOc(cc1)ccc1-n1c(SCC(N(C(C2)c3ccc(C)cc3)N=C2c2cccs2)=O)nnc1CNC(c1c(C)c([N+]([O-])=O)ccc1)=O

InChI

InChI=1S/C35H33N7O5S2/c1-4-47-26-16-14-25(15-17-26)40-32(20-36-34(44)27-7-5-8-29(23(27)3)42(45)46)37-38-35(40)49-21-33(43)41-30(24-12-10-22(2)11-13-24)19-28(39-41)31-9-6-18-48-31/h5-18,30H,4,19-21H2,1-3H3,(H,36,44)/t30-/m1/s1

InChI Key

ZEEPSGBBRUMVNY-SSEXGKCCSA-N

MDL Number (MFCD)

MFCD04449257

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

695.82

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

6.820

Distribution Coefficient, logD

6.820

Water Solubility, LogSw

-5.76

Polar Surface Area

118.216

Acid Dissociation Constant (pKa)

10.25

Base Dissociation Constant (pKb)

0.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.90

References: we are preparing a list of scientific research reports with A0070518 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of A0070518 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070518
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070518
  • 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 A0070518 available by request