A0070394 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-methoxybenzamide

A0070394 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-methoxybenzamide
A0070394 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-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070394
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-methoxybenzamide

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

A0070394

Molecular Formula

C30H29BrN6O3S (C30 H29 BrN6 O3 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-methoxybenzamide

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-methoxybenzamide

SMILES

Cc1ccc(C(C2)N(C(CSc3nnc(CNC(c(cccc4)c4OC)=O)n3C)=O)N=C2c(cc2)ccc2Br)cc1

InChI

InChI=1S/C30H29BrN6O3S/c1-19-8-10-21(11-9-19)25-16-24(20-12-14-22(31)15-13-20)35-37(25)28(38)18-41-30-34-33-27(36(30)2)17-32-29(39)23-6-4-5-7-26(23)40-3/h4-15,25H,16-18H2,1-3H3,(H,32,39)/t25-/m1/s1

InChI Key

VXNMWPHSVUGALV-RUZDIDTESA-N

MDL Number (MFCD)

MFCD02650082

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

633.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.460

Distribution Coefficient, logD

5.460

Water Solubility, LogSw

-5.45

Polar Surface Area

84.963

Acid Dissociation Constant (pKa)

11.25

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.30

References: we are preparing a list of scientific research reports with A0070394 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070394?
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What is the minimum amount of A0070394 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070394
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070394
  • 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 A0070394 available by request