A0070871 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide

A0070871 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide
A0070871 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070871
N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide

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

A0070871

Molecular Formula

C34H31FN6O5S2 (C34 H31 FN6 O5 S2)

Compound Name

N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide

IUPAC name

N-{[5-({2-[5-(23-dimethoxyphenyl)-3-(4-methoxyphenyl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(4-fluorophenyl)-4H-124-triazol-3-yl]methyl}thiophene-2-carboxamide

SMILES

COc(cc1)ccc1C(CC1c(cccc2OC)c2OC)=NN1C(CSc1nnc(CNC(c2cccs2)=O)n1-c(cc1)ccc1F)=O

InChI

InChI=1S/C34H31FN6O5S2/c1-44-24-15-9-21(10-16-24)26-18-27(25-6-4-7-28(45-2)32(25)46-3)41(39-26)31(42)20-48-34-38-37-30(19-36-33(43)29-8-5-17-47-29)40(34)23-13-11-22(35)12-14-23/h4-17,27H,18-20H2,1-3H3,(H,36,43)/t27-/m0/s1

InChI Key

NDELXIIYDMGKOP-MHZLTWQESA-N

MDL Number (MFCD)

MFCD02650460

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

686.79

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.383

Distribution Coefficient, logD

5.383

Water Solubility, LogSw

-5.42

Polar Surface Area

100.904

Acid Dissociation Constant (pKa)

12.83

Base Dissociation Constant (pKb)

0.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.60

A0070871 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 A0070871 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070871?
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What is the minimum amount of A0070871 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070871
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070871
  • 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 A0070871 available by request