A0070222 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

A0070222 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide
A0070222 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070222
N-{[5-({2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

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

A0070222

Molecular Formula

C31H31BrN6O4S (C31 H31 BrN6 O4 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1cccc(C(NCc(n2C)nnc2SCC(N(C(C2)c(cccc3OC)c3OC)N=C2c(cc2)ccc2Br)=O)=O)c1

InChI

InChI=1S/C31H31BrN6O4S/c1-19-7-5-8-21(15-19)30(40)33-17-27-34-35-31(37(27)2)43-18-28(39)38-25(23-9-6-10-26(41-3)29(23)42-4)16-24(36-38)20-11-13-22(32)14-12-20/h5-15,25H,16-18H2,1-4H3,(H,33,40)/t25-/m1/s1

InChI Key

SFVIQUVAJIISJZ-RUZDIDTESA-N

MDL Number (MFCD)

MFCD02649949

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

663.6

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.169

Distribution Coefficient, logD

5.169

Water Solubility, LogSw

-5.00

Polar Surface Area

92.680

Acid Dissociation Constant (pKa)

11.99

Base Dissociation Constant (pKb)

1.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.80

A0070222 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 A0070222 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070222?
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What is the minimum amount of A0070222 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070222
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070222
  • 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 A0070222 available by request