A0070257 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}-2-fluorobenzamide

A0070257 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}-2-fluorobenzamide
A0070257 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}-2-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070257
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}-2-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

A0070257

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}-2-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}-2-fluorobenzamide

SMILES

Cc1ccc(C(C2)N(C(CSc3nnc(CNC(c(cccc4)c4F)=O)n3C)=O)N=C2c(cc2)ccc2Br)cc1

InChI

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

InChI Key

LAXNDWJKUGJRPS-RUZDIDTESA-N

MDL Number (MFCD)

MFCD04449214

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

5.618

Distribution Coefficient, logD

5.618

Water Solubility, LogSw

-5.43

Polar Surface Area

77.332

Acid Dissociation Constant (pKa)

11.59

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.70

References: we are preparing a list of scientific research reports with A0070257 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070257?
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What is the minimum amount of A0070257 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070257
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070257
  • 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 A0070257 available by request