A0070291 Screening compound: N-{[4-(2,5-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide

A0070291 Screening compound: N-{[4-(2,5-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide
A0070291 Screening compound: N-{[4-(2,5-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-3-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070291
N-{[4-(2,5-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-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

A0070291

Molecular Formula

C34H31FN6O3S2 (C34 H31 FN6 O3 S2)

Compound Name

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

IUPAC name

N-{[4-(25-dimethylphenyl)-5-({2-[5-(4-methoxyphenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-124-triazol-3-yl]methyl}-3-fluorobenzamide

SMILES

Cc1cc(-n2c(SCC(N(C(C3)c(cc4)ccc4OC)N=C3c3cccs3)=O)nnc2CNC(c2cc(F)ccc2)=O)c(C)cc1

InChI

InChI=1S/C34H31FN6O3S2/c1-21-9-10-22(2)28(16-21)40-31(19-36-33(43)24-6-4-7-25(35)17-24)37-38-34(40)46-20-32(42)41-29(23-11-13-26(44-3)14-12-23)18-27(39-41)30-8-5-15-45-30/h4-17,29H,18-20H2,1-3H3,(H,36,43)/t29-/m1/s1

InChI Key

CTSBIKDGJXTJTG-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD02649991

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

654.79

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

6.528

Distribution Coefficient, logD

6.527

Water Solubility, LogSw

-5.68

Polar Surface Area

85.255

Acid Dissociation Constant (pKa)

11.03

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.60

A0070291 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 A0070291 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070291?
Check Price and Availability of A0070291, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of A0070291 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070291
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070291
  • 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 A0070291 available by request