A0070958 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}-2-fluorobenzamide

A0070958 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}-2-fluorobenzamide
A0070958 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}-2-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070958
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}-2-fluorobenzamide

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

A0070958

Molecular Formula

C32H26F2N6O2S2 (C32 H26 F2 N6 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}-2-fluorobenzamide

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}-2-fluorobenzamide

SMILES

O=C(CSc1nnc(CNC(c(cccc2)c2F)=O)n1Cc1ccccc1)N(C(C1)c(cc2)ccc2F)N=C1c1cccs1

InChI

InChI=1S/C32H26F2N6O2S2/c33-23-14-12-22(13-15-23)27-17-26(28-11-6-16-43-28)38-40(27)30(41)20-44-32-37-36-29(39(32)19-21-7-2-1-3-8-21)18-35-31(42)24-9-4-5-10-25(24)34/h1-16,27H,17-20H2,(H,35,42)/t27-/m1/s1

InChI Key

VFBXGRVBVZYPRD-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD04449304

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

628.73

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

6.005

Distribution Coefficient, logD

6.005

Water Solubility, LogSw

-5.93

Polar Surface Area

77.269

Acid Dissociation Constant (pKa)

11.59

Base Dissociation Constant (pKb)

-0.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.60

A0070958 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 A0070958 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070958?
Check Price and Availability of A0070958, 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 A0070958 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070958
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070958
  • 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 A0070958 available by request