A0070557 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide

A0070557 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide
A0070557 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070557
N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide

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

A0070557

Molecular Formula

C30H28BrFN6O4S (C30 H28 BrFN6 O4 S)

Compound Name

N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide

IUPAC name

N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-124-triazol-3-yl]methyl}-35-dimethoxybenzamide

SMILES

Cn1c(SCC(N(C(C2)c(cc3)ccc3F)N=C2c(cc2)ccc2Br)=O)nnc1CNC(c1cc(OC)cc(OC)c1)=O

InChI

InChI=1S/C30H28BrFN6O4S/c1-37-27(16-33-29(40)20-12-23(41-2)14-24(13-20)42-3)34-35-30(37)43-17-28(39)38-26(19-6-10-22(32)11-7-19)15-25(36-38)18-4-8-21(31)9-5-18/h4-14,26H,15-17H2,1-3H3,(H,33,40)/t26-/m1/s1

InChI Key

AJPCFIYWUDNADR-AREMUKBSSA-N

MDL Number (MFCD)

MFCD02650207

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

667.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.208

Distribution Coefficient, logD

5.208

Water Solubility, LogSw

-5.04

Polar Surface Area

92.420

Acid Dissociation Constant (pKa)

13.74

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.30

References: we are preparing a list of scientific research reports with A0070557 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070557?
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What is the minimum amount of A0070557 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070557
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070557
  • 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 A0070557 available by request