A0071055 Screening compound: 3-methoxy-N-{[5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0071055 Screening compound: 3-methoxy-N-{[5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0071055 Screening compound: 3-methoxy-N-{[5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0071055
3-methoxy-N-{[5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

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

A0071055

Molecular Formula

C35H34N6O4S2 (C35 H34 N6 O4 S2)

Compound Name

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

IUPAC name

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

SMILES

COc1ccc(C(C2)N(C(CSc3nnc(CNC(c4cc(OC)ccc4)=O)n3CCc3ccccc3)=O)N=C2c2cccs2)cc1

InChI

InChI=1S/C35H34N6O4S2/c1-44-27-15-13-25(14-16-27)30-21-29(31-12-7-19-46-31)39-41(30)33(42)23-47-35-38-37-32(40(35)18-17-24-8-4-3-5-9-24)22-36-34(43)26-10-6-11-28(20-26)45-2/h3-16,19-20,30H,17-18,21-23H2,1-2H3,(H,36,43)/t30-/m1/s1

InChI Key

KTUMJBGULDOYST-SSEXGKCCSA-N

MDL Number (MFCD)

MFCD02650606

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

666.83

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

5.889

Distribution Coefficient, logD

5.889

Water Solubility, LogSw

-5.56

Polar Surface Area

92.335

Acid Dissociation Constant (pKa)

13.14

Base Dissociation Constant (pKb)

2.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.90

References: we are preparing a list of scientific research reports with A0071055 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0071055?
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What is the minimum amount of A0071055 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0071055
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0071055
  • 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 A0071055 available by request