S970-0786 Screening compound: 3-cyclohexyl-1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)propan-1-one

S970-0786 Screening compound: 3-cyclohexyl-1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)propan-1-one
S970-0786 Screening compound: 3-cyclohexyl-1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S970-0786
3-cyclohexyl-1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)propan-1-one

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

S970-0786

Molecular Formula

C22H27F3N4O (C22 H27 F3 N4 O)

Compound Name

3-cyclohexyl-1-(4,4-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-1,2,4-triazol-3-yl}pyrrolidin-1-yl)propan-1-one

IUPAC name

3-cyclohexyl-1-[(2S)-44-difluoro-2-{4-[(4-fluorophenyl)methyl]-4H-124-triazol-3-yl}pyrrolidin-1-yl]propan-1-one

SMILES

O=C(CCC1CCCCC1)N(CC(C1)(F)F)[C@@H]1c1nncn1Cc(cc1)ccc1F

InChI

InChI=1S/C22H27F3N4O/c23-18-9-6-17(7-10-18)13-28-15-26-27-21(28)19-12-22(24,25)14-29(19)20(30)11-8-16-4-2-1-3-5-16/h6-7,9-10,15-16,19H,1-5,8,11-14H2/t19-/m0/s1

InChI Key

DAWPUBCWFLRKLQ-IBGZPJMESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.48

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.102

Distribution Coefficient, logD

4.102

Water Solubility, LogSw

-4.25

Polar Surface Area

40.630

Acid Dissociation Constant (pKa)

19.13

Base Dissociation Constant (pKb)

-0.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

59.09

S970-0786 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Natural-Product-Based Library (3730 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with S970-0786 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S970-0786?
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What is the minimum amount of S970-0786 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S970-0786
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S970-0786
  • 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 S970-0786 available by request