A0070346 Screening compound: N-{[5-({2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide

A0070346 Screening compound: N-{[5-({2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide
A0070346 Screening compound: N-{[5-({2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070346
N-{[5-({2-[3-(4-methoxyphenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-nitrobenzamide

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

A0070346

Molecular Formula

C30H29N7O5S (C30 H29 N7 O5 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1ccc(C(C2)N(C(CSc3nnc(CNC(c(cc4)ccc4[N+]([O-])=O)=O)n3C)=O)N=C2c(cc2)ccc2OC)cc1

InChI

InChI=1S/C30H29N7O5S/c1-19-4-6-21(7-5-19)26-16-25(20-10-14-24(42-3)15-11-20)34-36(26)28(38)18-43-30-33-32-27(35(30)2)17-31-29(39)22-8-12-23(13-9-22)37(40)41/h4-15,26H,16-18H2,1-3H3,(H,31,39)/t26-/m0/s1

InChI Key

QNRJAJDPLAEBJM-SANMLTNESA-N

MDL Number (MFCD)

MFCD02650039

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

599.67

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

4.411

Distribution Coefficient, logD

4.411

Water Solubility, LogSw

-4.25

Polar Surface Area

118.257

Acid Dissociation Constant (pKa)

12.36

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.30

A0070346 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with A0070346 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070346?
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What is the minimum amount of A0070346 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070346
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070346
  • 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 A0070346 available by request