A0070228 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide

A0070228 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide
A0070228 Screening compound: N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-2-fluorobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070228
N-{[5-({2-[5-(2,3-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-2-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

A0070228

Molecular Formula

C33H29FN6O4S2 (C33 H29 FN6 O4 S2)

Compound Name

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

IUPAC name

N-{[5-({2-[5-(23-dimethoxyphenyl)-3-(thiophen-2-yl)-45-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-phenyl-4H-124-triazol-3-yl]methyl}-2-fluorobenzamide

SMILES

COc1cccc(C(C2)N(C(CSc3nnc(CNC(c(cccc4)c4F)=O)n3-c3ccccc3)=O)N=C2c2cccs2)c1OC

InChI

InChI=1S/C33H29FN6O4S2/c1-43-27-15-8-13-23(31(27)44-2)26-18-25(28-16-9-17-45-28)38-40(26)30(41)20-46-33-37-36-29(39(33)21-10-4-3-5-11-21)19-35-32(42)22-12-6-7-14-24(22)34/h3-17,26H,18-20H2,1-2H3,(H,35,42)/t26-/m1/s1

InChI Key

BNLGYYXXWRPVCH-AREMUKBSSA-N

MDL Number (MFCD)

MFCD02649955

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

656.76

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

5.532

Distribution Coefficient, logD

5.532

Water Solubility, LogSw

-5.49

Polar Surface Area

93.360

Acid Dissociation Constant (pKa)

10.99

Base Dissociation Constant (pKb)

0.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.20

References: we are preparing a list of scientific research reports with A0070228 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070228?
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What is the minimum amount of A0070228 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070228
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070228
  • 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 A0070228 available by request