A0070301 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide

A0070301 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide
A0070301 Screening compound: N-{[5-({2-[3-(4-bromophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070301
N-{[5-({2-[3-(4-bromophenyl)-5-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide

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

A0070301

Molecular Formula

C29H26BrFN6O2S (C29 H26 BrFN6 O2 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1ccc(C(C2)N(C(CSc3nnc(CNC(c4cc(F)ccc4)=O)n3C)=O)N=C2c(cc2)ccc2Br)cc1

InChI

InChI=1S/C29H26BrFN6O2S/c1-18-6-8-20(9-7-18)25-15-24(19-10-12-22(30)13-11-19)35-37(25)27(38)17-40-29-34-33-26(36(29)2)16-32-28(39)21-4-3-5-23(31)14-21/h3-14,25H,15-17H2,1-2H3,(H,32,39)/t25-/m1/s1

InChI Key

FTPXUYMZHYBQRG-RUZDIDTESA-N

MDL Number (MFCD)

MFCD02650001

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

621.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.460

Distribution Coefficient, logD

5.460

Water Solubility, LogSw

-5.43

Polar Surface Area

77.332

Acid Dissociation Constant (pKa)

11.63

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.70

A0070301 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 A0070301 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070301?
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What is the minimum amount of A0070301 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070301
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070301
  • 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 A0070301 available by request