A0070956 Screening compound: N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0070956 Screening compound: N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0070956 Screening compound: N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070956
N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

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

A0070956

Molecular Formula

C32H27FN6O2S2 (C32 H27 FN6 O2 S2)

Compound Name

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

IUPAC name

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

SMILES

O=C(CSc1nnc(CNC(c2ccccc2)=O)n1Cc1ccccc1)N(C(C1)c(cc2)ccc2F)N=C1c1cccs1

InChI

InChI=1S/C32H27FN6O2S2/c33-25-15-13-23(14-16-25)27-18-26(28-12-7-17-42-28)37-39(27)30(40)21-43-32-36-35-29(38(32)20-22-8-3-1-4-9-22)19-34-31(41)24-10-5-2-6-11-24/h1-17,27H,18-21H2,(H,34,41)/t27-/m1/s1

InChI Key

ZIUVFHKGXZIPCE-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD04449303

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

610.74

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.619

Distribution Coefficient, logD

5.619

Water Solubility, LogSw

-5.81

Polar Surface Area

77.269

Acid Dissociation Constant (pKa)

12.53

Base Dissociation Constant (pKb)

-0.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.60

A0070956 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 A0070956 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070956?
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What is the minimum amount of A0070956 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070956
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070956
  • 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 A0070956 available by request