A0070456 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide

A0070456 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide
A0070456 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070456
N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide

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

A0070456

Molecular Formula

C37H36N6O6S (C37 H36 N6 O6 S)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1C(NCc(n1-c2ccccc2)nnc1SCC(N(C(C1)c(cccc2OC)c2OC)N=C1c(cc1)ccc1OC)=O)=O

InChI

InChI=1S/C37H36N6O6S/c1-46-27-17-13-24(14-18-27)30-21-31(29-11-8-12-32(48-3)35(29)49-4)43(41-30)34(44)23-50-37-40-39-33(42(37)26-9-6-5-7-10-26)22-38-36(45)25-15-19-28(47-2)20-16-25/h5-20,31H,21-23H2,1-4H3,(H,38,45)/t31-/m0/s1

InChI Key

KOJRHJCSPUFMIH-HKBQPEDESA-N

MDL Number (MFCD)

MFCD02650129

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

692.8

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

5.379

Distribution Coefficient, logD

5.379

Water Solubility, LogSw

-5.47

Polar Surface Area

107.429

Acid Dissociation Constant (pKa)

12.23

Base Dissociation Constant (pKb)

0.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.60

References: we are preparing a list of scientific research reports with A0070456 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070456?
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What is the minimum amount of A0070456 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070456
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070456
  • 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 A0070456 available by request