A0070159 Screening compound: N-{[4-(2,3-dimethylphenyl)-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

A0070159 Screening compound: N-{[4-(2,3-dimethylphenyl)-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
A0070159 Screening compound: N-{[4-(2,3-dimethylphenyl)-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 A0070159
N-{[4-(2,3-dimethylphenyl)-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

A0070159

Molecular Formula

C33H29FN6O2S2 (C33 H29 FN6 O2 S2)

Compound Name

N-{[4-(2,3-dimethylphenyl)-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-(23-dimethylphenyl)-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

Cc1cccc(-n2c(SCC(N(C(C3)c(cc4)ccc4F)N=C3c3cccs3)=O)nnc2CNC(c2ccccc2)=O)c1C

InChI

InChI=1S/C33H29FN6O2S2/c1-21-8-6-11-27(22(21)2)39-30(19-35-32(42)24-9-4-3-5-10-24)36-37-33(39)44-20-31(41)40-28(23-13-15-25(34)16-14-23)18-26(38-40)29-12-7-17-43-29/h3-17,28H,18-20H2,1-2H3,(H,35,42)/t28-/m1/s1

InChI Key

TZNLTIDHYBZGSH-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD02649889

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

624.76

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

6.283

Distribution Coefficient, logD

6.283

Water Solubility, LogSw

-5.68

Polar Surface Area

77.711

Acid Dissociation Constant (pKa)

11.93

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

A0070159 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 A0070159 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070159?
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What is the minimum amount of A0070159 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070159
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070159
  • 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 A0070159 available by request