A0070539 Screening compound: N-{[4-(4-fluorophenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide

A0070539 Screening compound: N-{[4-(4-fluorophenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide
A0070539 Screening compound: N-{[4-(4-fluorophenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070539
N-{[4-(4-fluorophenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3,5-dimethoxybenzamide

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

A0070539

Molecular Formula

C34H31FN6O5S2 (C34 H31 FN6 O5 S2)

Compound Name

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

IUPAC name

N-{[4-(4-fluorophenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-124-triazol-3-yl]methyl}-35-dimethoxybenzamide

SMILES

COc1ccc(C(C2)N(C(CSc3nnc(CNC(c4cc(OC)cc(OC)c4)=O)n3-c(cc3)ccc3F)=O)N=C2c2cccs2)cc1

InChI

InChI=1S/C34H31FN6O5S2/c1-44-25-12-6-21(7-13-25)29-18-28(30-5-4-14-47-30)39-41(29)32(42)20-48-34-38-37-31(40(34)24-10-8-23(35)9-11-24)19-36-33(43)22-15-26(45-2)17-27(16-22)46-3/h4-17,29H,18-20H2,1-3H3,(H,36,43)/t29-/m1/s1

InChI Key

LSQLPPKLLIFFCY-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD02650189

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

686.79

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.766

Distribution Coefficient, logD

5.766

Water Solubility, LogSw

-5.51

Polar Surface Area

100.644

Acid Dissociation Constant (pKa)

13.15

Base Dissociation Constant (pKb)

-0.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.60

References: we are preparing a list of scientific research reports with A0070539 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070539?
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What is the minimum amount of A0070539 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070539
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070539
  • 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 A0070539 available by request