A0070681 Screening compound: N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide

A0070681 Screening compound: N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide
A0070681 Screening compound: N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070681
N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide

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

A0070681

Molecular Formula

C36H34N6O5S (C36 H34 N6 O5 S)

Compound Name

N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide

IUPAC name

N-{[5-({2-[35-bis(4-methoxyphenyl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-124-triazol-3-yl]methyl}-2-phenoxyacetamide

SMILES

COc1ccc(C(C2)N(C(CSc3nnc(CNC(COc4ccccc4)=O)n3-c3ccccc3)=O)N=C2c(cc2)ccc2OC)cc1

InChI

InChI=1S/C36H34N6O5S/c1-45-28-17-13-25(14-18-28)31-21-32(26-15-19-29(46-2)20-16-26)42(40-31)35(44)24-48-36-39-38-33(41(36)27-9-5-3-6-10-27)22-37-34(43)23-47-30-11-7-4-8-12-30/h3-20,32H,21-24H2,1-2H3,(H,37,43)/t32-/m0/s1

InChI Key

VHJQAPFDFHTMFV-YTTGMZPUSA-N

MDL Number (MFCD)

MFCD02650306

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

662.77

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.359

Distribution Coefficient, logD

5.359

Water Solubility, LogSw

-5.41

Polar Surface Area

99.367

Acid Dissociation Constant (pKa)

13.39

Base Dissociation Constant (pKb)

3.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.40

References: we are preparing a list of scientific research reports with A0070681 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070681?
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What is the minimum amount of A0070681 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070681
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070681
  • 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 A0070681 available by request