A0070303 Screening compound: 3-fluoro-N-{[4-methyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

A0070303 Screening compound: 3-fluoro-N-{[4-methyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
A0070303 Screening compound: 3-fluoro-N-{[4-methyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0070303
3-fluoro-N-{[4-methyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

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

A0070303

Molecular Formula

C27H25FN6O2S2 (C27 H25 FN6 O2 S2)

Compound Name

3-fluoro-N-{[4-methyl-5-({2-[5-(4-methylphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

IUPAC name

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

SMILES

Cc1ccc(C(C2)N(C(CSc3nnc(CNC(c4cc(F)ccc4)=O)n3C)=O)N=C2c2cccs2)cc1

InChI

InChI=1S/C27H25FN6O2S2/c1-17-8-10-18(11-9-17)22-14-21(23-7-4-12-37-23)32-34(22)25(35)16-38-27-31-30-24(33(27)2)15-29-26(36)19-5-3-6-20(28)13-19/h3-13,22H,14-16H2,1-2H3,(H,29,36)/t22-/m1/s1

InChI Key

OQPPRZWSRVDTQO-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD02650003

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

548.67

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.463

Distribution Coefficient, logD

4.463

Water Solubility, LogSw

-4.30

Polar Surface Area

78.351

Acid Dissociation Constant (pKa)

11.63

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

A0070303 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with A0070303 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0070303?
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What is the minimum amount of A0070303 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0070303
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0070303
  • 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 A0070303 available by request