A0070952 Screening compound: N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide

A0070952 Screening compound: N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide
A0070952 Screening compound: N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070952
N-{[4-benzyl-5-({2-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide

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

A0070952

Molecular Formula

C36H33FN6O4S (C36 H33 FN6 O4 S)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1C(CC1c(cc2)ccc2F)=NN1C(CSc1nnc(CNC(COc2ccccc2)=O)n1Cc1ccccc1)=O

InChI

InChI=1S/C36H33FN6O4S/c1-46-29-18-14-26(15-19-29)31-20-32(27-12-16-28(37)17-13-27)43(41-31)35(45)24-48-36-40-39-33(42(36)22-25-8-4-2-5-9-25)21-38-34(44)23-47-30-10-6-3-7-11-30/h2-19,32H,20-24H2,1H3,(H,38,44)/t32-/m0/s1

InChI Key

DNHJEJUOARTBJT-YTTGMZPUSA-N

MDL Number (MFCD)

MFCD04449302

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

664.76

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.733

Distribution Coefficient, logD

5.733

Water Solubility, LogSw

-5.54

Polar Surface Area

91.080

Acid Dissociation Constant (pKa)

13.98

Base Dissociation Constant (pKb)

0.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.40

References: we are preparing a list of scientific research reports with A0070952 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070952?
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What is the minimum amount of A0070952 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070952
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070952
  • 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 A0070952 available by request