A0070961 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-methoxybenzamide

A0070961 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-methoxybenzamide
A0070961 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-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070961
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-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

A0070961

Molecular Formula

C33H29FN6O3S2 (C33 H29 FN6 O3 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-methoxybenzamide

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-methoxybenzamide

SMILES

COc(cccc1)c1C(NCc(n1Cc2ccccc2)nnc1SCC(N(C(C1)c(cc2)ccc2F)N=C1c1cccs1)=O)=O

InChI

InChI=1S/C33H29FN6O3S2/c1-43-28-11-6-5-10-25(28)32(42)35-19-30-36-37-33(39(30)20-22-8-3-2-4-9-22)45-21-31(41)40-27(23-13-15-24(34)16-14-23)18-26(38-40)29-12-7-17-44-29/h2-17,27H,18-21H2,1H3,(H,35,42)/t27-/m1/s1

InChI Key

OZANJZVDJGXVNW-HHHXNRCGSA-N

MDL Number (MFCD)

MFCD02650535

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

640.76

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.847

Distribution Coefficient, logD

5.847

Water Solubility, LogSw

-5.62

Polar Surface Area

84.899

Acid Dissociation Constant (pKa)

11.25

Base Dissociation Constant (pKb)

-0.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

A0070961 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 A0070961 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070961?
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What is the minimum amount of A0070961 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070961
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070961
  • 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 A0070961 available by request