A0070405 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-methoxybenzamide

A0070405 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-methoxybenzamide
A0070405 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070405
N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-2-methoxybenzamide

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

A0070405

Molecular Formula

C29H30N6O5S2 (C29 H30 N6 O5 S2)

Compound Name

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

IUPAC name

N-{[5-({2-[5-(23-dimethoxyphenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-124-triazol-3-yl]methyl}-2-methoxybenzamide

SMILES

Cn1c(SCC(N(C(C2)c(cccc3OC)c3OC)N=C2c2cccs2)=O)nnc1CNC(c(cccc1)c1OC)=O

InChI

InChI=1S/C29H30N6O5S2/c1-34-25(16-30-28(37)19-9-5-6-11-22(19)38-2)31-32-29(34)42-17-26(36)35-21(15-20(33-35)24-13-8-14-41-24)18-10-7-12-23(39-3)27(18)40-4/h5-14,21H,15-17H2,1-4H3,(H,30,37)/t21-/m1/s1

InChI Key

XKUMFJMDWGHJJY-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD02650092

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

606.73

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

3.923

Distribution Coefficient, logD

3.923

Water Solubility, LogSw

-4.10

Polar Surface Area

101.328

Acid Dissociation Constant (pKa)

11.25

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.60

References: we are preparing a list of scientific research reports with A0070405 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070405?
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What is the minimum amount of A0070405 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070405
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070405
  • 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 A0070405 available by request