A0070552 Screening compound: N-{[4-(4-ethoxyphenyl)-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}-3,5-dimethoxybenzamide

A0070552 Screening compound: N-{[4-(4-ethoxyphenyl)-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}-3,5-dimethoxybenzamide
A0070552 Screening compound: N-{[4-(4-ethoxyphenyl)-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}-3,5-dimethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070552
N-{[4-(4-ethoxyphenyl)-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}-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

A0070552

Molecular Formula

C35H33FN6O5S2 (C35 H33 FN6 O5 S2)

Compound Name

N-{[4-(4-ethoxyphenyl)-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}-3,5-dimethoxybenzamide

IUPAC name

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

SMILES

CCOc(cc1)ccc1-n1c(SCC(N(C(C2)c(cc3)ccc3F)N=C2c2cccs2)=O)nnc1CNC(c1cc(OC)cc(OC)c1)=O

InChI

InChI=1S/C35H33FN6O5S2/c1-4-47-26-13-11-25(12-14-26)41-32(20-37-34(44)23-16-27(45-2)18-28(17-23)46-3)38-39-35(41)49-21-33(43)42-30(22-7-9-24(36)10-8-22)19-29(40-42)31-6-5-15-48-31/h5-18,30H,4,19-21H2,1-3H3,(H,37,44)/t30-/m1/s1

InChI Key

QKPVIQMQQSUZLZ-SSEXGKCCSA-N

MDL Number (MFCD)

MFCD02650202

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

700.81

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

15.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

6.153

Distribution Coefficient, logD

6.153

Water Solubility, LogSw

-5.46

Polar Surface Area

100.223

Acid Dissociation Constant (pKa)

13.15

Base Dissociation Constant (pKb)

-0.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.90

References: we are preparing a list of scientific research reports with A0070552 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of A0070552 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070552
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070552
  • 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 A0070552 available by request