A0070955 Screening compound: N-{[4-benzyl-5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide

A0070955 Screening compound: N-{[4-benzyl-5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide
A0070955 Screening compound: N-{[4-benzyl-5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}furan-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070955
N-{[4-benzyl-5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-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

A0070955

Molecular Formula

C32H26BrFN6O3S (C32 H26 BrFN6 O3 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(CSc1nnc(CNC(c2ccco2)=O)n1Cc1ccccc1)N(C(C1)c(cc2)ccc2F)N=C1c(cc1)ccc1Br

InChI

InChI=1S/C32H26BrFN6O3S/c33-24-12-8-22(9-13-24)26-17-27(23-10-14-25(34)15-11-23)40(38-26)30(41)20-44-32-37-36-29(18-35-31(42)28-7-4-16-43-28)39(32)19-21-5-2-1-3-6-21/h1-16,27H,17-20H2,(H,35,42)/t27-/m1/s1

InChI Key

NNHRJNYPDUGGOW-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD02650531

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

673.57

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

5.878

Distribution Coefficient, logD

5.878

Water Solubility, LogSw

-6.02

Polar Surface Area

84.829

Acid Dissociation Constant (pKa)

12.98

Base Dissociation Constant (pKb)

-0.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.60

A0070955 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with A0070955 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070955?
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What is the minimum amount of A0070955 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070955
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070955
  • 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 A0070955 available by request