A0071064 Screening compound: N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide

A0071064 Screening compound: N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide
A0071064 Screening compound: N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0071064
N-{[5-({2-[3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-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

A0071064

Molecular Formula

C38H38N6O5S (C38 H38 N6 O5 S)

Compound Name

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

IUPAC name

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

SMILES

COc1ccc(C(C2)N(C(CSc3nnc(CNC(COc4ccccc4)=O)n3CCc3ccccc3)=O)N=C2c(cc2)ccc2OC)cc1

InChI

InChI=1S/C38H38N6O5S/c1-47-30-17-13-28(14-18-30)33-23-34(29-15-19-31(48-2)20-16-29)44(42-33)37(46)26-50-38-41-40-35(43(38)22-21-27-9-5-3-6-10-27)24-39-36(45)25-49-32-11-7-4-8-12-32/h3-20,34H,21-26H2,1-2H3,(H,39,45)/t34-/m0/s1

InChI Key

SEEPSTQHLGLIEN-UMSFTDKQSA-N

MDL Number (MFCD)

MFCD04449329

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

690.82

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

17.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.836

Distribution Coefficient, logD

5.836

Water Solubility, LogSw

-5.58

Polar Surface Area

98.602

Acid Dissociation Constant (pKa)

13.98

Base Dissociation Constant (pKb)

1.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.70

A0071064 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with A0071064 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0071064?
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What is the minimum amount of A0071064 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0071064
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0071064
  • 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 A0071064 available by request