A0070615 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}-4-(dimethylsulfamoyl)benzamide

A0070615 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}-4-(dimethylsulfamoyl)benzamide
A0070615 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}-4-(dimethylsulfamoyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070615
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}-4-(dimethylsulfamoyl)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

A0070615

Molecular Formula

C30H33N7O6S3 (C30 H33 N7 O6 S3)

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}-4-(dimethylsulfamoyl)benzamide

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}-4-(dimethylsulfamoyl)benzamide

SMILES

CN(C)S(c(cc1)ccc1C(NCc(n1C)nnc1SCC(N(C(C1)c(cccc2OC)c2OC)N=C1c1cccs1)=O)=O)(=O)=O

InChI

InChI=1S/C30H33N7O6S3/c1-35(2)46(40,41)20-13-11-19(12-14-20)29(39)31-17-26-32-33-30(36(26)3)45-18-27(38)37-23(16-22(34-37)25-10-7-15-44-25)21-8-6-9-24(42-4)28(21)43-5/h6-15,23H,16-18H2,1-5H3,(H,31,39)/t23-/m0/s1

InChI Key

ACILXHMXYQOUKH-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD02650248

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

683.83

Hydrogen Bond Acceptors Count

15.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

3.138

Distribution Coefficient, logD

3.138

Water Solubility, LogSw

-3.53

Polar Surface Area

127.362

Acid Dissociation Constant (pKa)

12.02

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

A0070615 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 A0070615 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070615?
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What is the minimum amount of A0070615 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070615
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070615
  • 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 A0070615 available by request