A0070974 Screening compound: N-{[4-benzyl-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

A0070974 Screening compound: N-{[4-benzyl-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
A0070974 Screening compound: N-{[4-benzyl-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 A0070974
N-{[4-benzyl-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

A0070974

Molecular Formula

C33H29FN6O3S2 (C33 H29 FN6 O3 S2)

Compound Name

N-{[4-benzyl-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-benzyl-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

COc1ccc(C(C2)N(C(CSc3nnc(CNC(c4cc(F)ccc4)=O)n3Cc3ccccc3)=O)N=C2c2cccs2)cc1

InChI

InChI=1S/C33H29FN6O3S2/c1-43-26-14-12-23(13-15-26)28-18-27(29-11-6-16-44-29)38-40(28)31(41)21-45-33-37-36-30(39(33)20-22-7-3-2-4-8-22)19-35-32(42)24-9-5-10-25(34)17-24/h2-17,28H,18-21H2,1H3,(H,35,42)/t28-/m1/s1

InChI Key

ZMQTWFQAGWYSTP-MUUNZHRXSA-N

MDL Number (MFCD)

MFCD02650544

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

640.76

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.801

Distribution Coefficient, logD

5.801

Water Solubility, LogSw

-5.59

Polar Surface Area

84.813

Acid Dissociation Constant (pKa)

11.63

Base Dissociation Constant (pKb)

-0.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

References: we are preparing a list of scientific research reports with A0070974 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070974?
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What is the minimum amount of A0070974 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070974
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070974
  • 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 A0070974 available by request