A0070741 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide

A0070741 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
A0070741 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070741
N-{[5-({2-[3-(4-bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide

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

A0070741

Molecular Formula

C32H27BrN6O4S (C32 H27 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-phenyl-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide

IUPAC name

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

SMILES

COc1ccc(C(C2)N(C(CSc3nnc(CNC(c4ccco4)=O)n3-c3ccccc3)=O)N=C2c(cc2)ccc2Br)cc1

InChI

InChI=1S/C32H27BrN6O4S/c1-42-25-15-11-22(12-16-25)27-18-26(21-9-13-23(33)14-10-21)37-39(27)30(40)20-44-32-36-35-29(38(32)24-6-3-2-4-7-24)19-34-31(41)28-8-5-17-43-28/h2-17,27H,18-20H2,1H3,(H,34,41)/t27-/m1/s1

InChI Key

SAVXKARHEZMOIX-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD02650350

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

671.57

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

5.504

Distribution Coefficient, logD

5.504

Water Solubility, LogSw

-5.55

Polar Surface Area

93.116

Acid Dissociation Constant (pKa)

12.38

Base Dissociation Constant (pKb)

0.23

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.60

A0070741 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with A0070741 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070741?
Check Price and Availability of A0070741, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of A0070741 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070741
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070741
  • 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 A0070741 available by request