A0070180 Screening compound: N-{[5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0070180 Screening compound: N-{[5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0070180 Screening compound: N-{[5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070180
N-{[5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-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

A0070180

Molecular Formula

C27H26N6O3S2 (C27 H26 N6 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

Cn1c(SCC(N(C(C2)c(cc3)ccc3OC)N=C2c2cccs2)=O)nnc1CNC(c1ccccc1)=O

InChI

InChI=1S/C27H26N6O3S2/c1-32-24(16-28-26(35)19-7-4-3-5-8-19)29-30-27(32)38-17-25(34)33-22(18-10-12-20(36-2)13-11-18)15-21(31-33)23-9-6-14-37-23/h3-14,22H,15-17H2,1-2H3,(H,28,35)/t22-/m1/s1

InChI Key

UWLUGCSIAPHEKH-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD02649910

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

546.67

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

3.794

Distribution Coefficient, logD

3.794

Water Solubility, LogSw

-4.06

Polar Surface Area

85.894

Acid Dissociation Constant (pKa)

12.53

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

References: we are preparing a list of scientific research reports with A0070180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070180?
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What is the minimum amount of A0070180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070180
  • 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 A0070180 available by request