A0070442 Screening compound: 3-methoxy-N-{[4-methyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0070442 Screening compound: 3-methoxy-N-{[4-methyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0070442 Screening compound: 3-methoxy-N-{[4-methyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070442
3-methoxy-N-{[4-methyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-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

A0070442

Molecular Formula

C28H28N6O3S2 (C28 H28 N6 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

Cc1ccc(C(C2)N(C(CSc3nnc(CNC(c4cc(OC)ccc4)=O)n3C)=O)N=C2c2cccs2)cc1

InChI

InChI=1S/C28H28N6O3S2/c1-18-9-11-19(12-10-18)23-15-22(24-8-5-13-38-24)32-34(23)26(35)17-39-28-31-30-25(33(28)2)16-29-27(36)20-6-4-7-21(14-20)37-3/h4-14,23H,15-17H2,1-3H3,(H,29,36)/t23-/m1/s1

InChI Key

XCYGLJZZDQFDKE-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD02650116

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

560.7

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.402

Distribution Coefficient, logD

4.402

Water Solubility, LogSw

-4.34

Polar Surface Area

85.894

Acid Dissociation Constant (pKa)

13.14

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

A0070442 in Drug Discovery

Included in Screening Libraries

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with A0070442 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070442?
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What is the minimum amount of A0070442 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070442
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070442
  • 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 A0070442 available by request