A0070530 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-methyl-3-nitrobenzamide

A0070530 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-methyl-3-nitrobenzamide
A0070530 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-methyl-3-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070530
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-methyl-3-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

A0070530

Molecular Formula

C29H29N7O6S2 (C29 H29 N7 O6 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-methyl-3-nitrobenzamide

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-methyl-3-nitrobenzamide

SMILES

Cc(c([N+]([O-])=O)ccc1)c1C(NCc(n1C)nnc1SCC(N(C(C1)c(cccc2OC)c2OC)N=C1c1cccs1)=O)=O

InChI

InChI=1S/C29H29N7O6S2/c1-17-18(8-5-10-21(17)36(39)40)28(38)30-15-25-31-32-29(34(25)2)44-16-26(37)35-22(14-20(33-35)24-12-7-13-43-24)19-9-6-11-23(41-3)27(19)42-4/h5-13,22H,14-16H2,1-4H3,(H,30,38)/t22-/m1/s1

InChI Key

MXTOXFONGSPYJS-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD02650180

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

635.72

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

4.339

Distribution Coefficient, logD

4.339

Water Solubility, LogSw

-4.52

Polar Surface Area

126.779

Acid Dissociation Constant (pKa)

10.85

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.60

A0070530 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 A0070530 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070530?
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What is the minimum amount of A0070530 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070530
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070530
  • 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 A0070530 available by request