A0070448 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}-3-methoxybenzamide

A0070448 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}-3-methoxybenzamide
A0070448 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}-3-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070448
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}-3-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

A0070448

Molecular Formula

C30H29BrN6O4S (C30 H29 BrN6 O4 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}-3-methoxybenzamide

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}-3-methoxybenzamide

SMILES

Cn1c(SCC(N(C(C2)c(cc3)ccc3OC)N=C2c(cc2)ccc2Br)=O)nnc1CNC(c1cc(OC)ccc1)=O

InChI

InChI=1S/C30H29BrN6O4S/c1-36-27(17-32-29(39)21-5-4-6-24(15-21)41-3)33-34-30(36)42-18-28(38)37-26(20-9-13-23(40-2)14-10-20)16-25(35-37)19-7-11-22(31)12-8-19/h4-15,26H,16-18H2,1-3H3,(H,32,39)/t26-/m1/s1

InChI Key

IIHIKHFIGKIIMD-AREMUKBSSA-N

MDL Number (MFCD)

MFCD02650122

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

649.57

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

4.958

Distribution Coefficient, logD

4.958

Water Solubility, LogSw

-4.67

Polar Surface Area

92.420

Acid Dissociation Constant (pKa)

13.14

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 A0070448 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070448?
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What is the minimum amount of A0070448 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070448
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070448
  • 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 A0070448 available by request