A0070139 Screening compound: N-{[4-(3-chlorophenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0070139 Screening compound: N-{[4-(3-chlorophenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0070139 Screening compound: N-{[4-(3-chlorophenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070139
N-{[4-(3-chlorophenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}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

A0070139

Molecular Formula

C31H24ClFN6O2S2 (C31 H24 ClFN6 O2 S2)

Compound Name

N-{[4-(3-chlorophenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

IUPAC name

N-{[4-(3-chlorophenyl)-5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-124-triazol-3-yl]methyl}benzamide

SMILES

O=C(CSc1nnc(CNC(c2ccccc2)=O)n1-c1cccc(Cl)c1)N(C(C1)c(cc2)ccc2F)N=C1c1cccs1

InChI

InChI=1S/C31H24ClFN6O2S2/c32-22-8-4-9-24(16-22)38-28(18-34-30(41)21-6-2-1-3-7-21)35-36-31(38)43-19-29(40)39-26(20-11-13-23(33)14-12-20)17-25(37-39)27-10-5-15-42-27/h1-16,26H,17-19H2,(H,34,41)/t26-/m0/s1

InChI Key

QTTSOQFLNDNKIA-SANMLTNESA-N

MDL Number (MFCD)

MFCD04449199

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

631.15

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.022

Distribution Coefficient, logD

6.022

Water Solubility, LogSw

-6.40

Polar Surface Area

78.012

Acid Dissociation Constant (pKa)

11.93

Base Dissociation Constant (pKb)

-0.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.90

References: we are preparing a list of scientific research reports with A0070139 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070139?
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What is the minimum amount of A0070139 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070139
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070139
  • 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 A0070139 available by request