A0070672 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide

A0070672 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide
A0070672 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070672
N-{[5-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-phenylacetamide

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

A0070672

Molecular Formula

C30H29BrN6O3S (C30 H29 BrN6 O3 S)

Compound Name

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

IUPAC name

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

SMILES

Cn1c(SCC(N(C(C2)c(cc3)ccc3OC)N=C2c(cc2)ccc2Br)=O)nnc1CNC(Cc1ccccc1)=O

InChI

InChI=1S/C30H29BrN6O3S/c1-36-27(18-32-28(38)16-20-6-4-3-5-7-20)33-34-30(36)41-19-29(39)37-26(22-10-14-24(40-2)15-11-22)17-25(35-37)21-8-12-23(31)13-9-21/h3-15,26H,16-19H2,1-2H3,(H,32,38)/t26-/m1/s1

InChI Key

KEPJBNVKEPWUQZ-AREMUKBSSA-N

MDL Number (MFCD)

MFCD02650300

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

633.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.782

Distribution Coefficient, logD

4.782

Water Solubility, LogSw

-4.61

Polar Surface Area

84.663

Acid Dissociation Constant (pKa)

13.41

Base Dissociation Constant (pKb)

1.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.30

References: we are preparing a list of scientific research reports with A0070672 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070672?
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What is the minimum amount of A0070672 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070672
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070672
  • 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 A0070672 available by request