A0071035 Screening compound: N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

A0071035 Screening compound: N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide
A0071035 Screening compound: N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0071035
N-{[5-({2-[5-(4-fluorophenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

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

A0071035

Molecular Formula

C34H31FN6O2S2 (C34 H31 FN6 O2 S2)

Compound Name

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

IUPAC name

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

SMILES

Cc1cccc(C(NCc(n2CCc3ccccc3)nnc2SCC(N(C(C2)c(cc3)ccc3F)N=C2c2cccs2)=O)=O)c1

InChI

InChI=1S/C34H31FN6O2S2/c1-23-7-5-10-26(19-23)33(43)36-21-31-37-38-34(40(31)17-16-24-8-3-2-4-9-24)45-22-32(42)41-29(25-12-14-27(35)15-13-25)20-28(39-41)30-11-6-18-44-30/h2-15,18-19,29H,16-17,20-22H2,1H3,(H,36,43)/t29-/m1/s1

InChI Key

NBIOYPDTFKNHRA-GDLZYMKVSA-N

MDL Number (MFCD)

MFCD02650591

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

638.79

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.245

Distribution Coefficient, logD

6.245

Water Solubility, LogSw

-5.57

Polar Surface Area

77.247

Acid Dissociation Constant (pKa)

11.99

Base Dissociation Constant (pKb)

2.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.60

References: we are preparing a list of scientific research reports with A0071035 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0071035?
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What is the minimum amount of A0071035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0071035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0071035
  • 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 A0071035 available by request