S954-5057 Screening compound: (3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-{1-[(2-hydroxy-4-pyridyl)carbonyl]-4-piperidyl}tetrahydro-1H-pyrrole-3-carboxamide

S954-5057 Screening compound: (3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-{1-[(2-hydroxy-4-pyridyl)carbonyl]-4-piperidyl}tetrahydro-1H-pyrrole-3-carboxamide
S954-5057 Screening compound: (3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-{1-[(2-hydroxy-4-pyridyl)carbonyl]-4-piperidyl}tetrahydro-1H-pyrrole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S954-5057
(3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-{1-[(2-hydroxy-4-pyridyl)carbonyl]-4-piperidyl}tetrahydro-1H-pyrrole-3-carboxamide

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

S954-5057

Molecular Formula

C24H24F3N5O3 (C24 H24 F3 N5 O3)

Compound Name

(3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-{1-[(2-hydroxy-4-pyridyl)carbonyl]-4-piperidyl}tetrahydro-1H-pyrrole-3-carboxamide

IUPAC name

(3S4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(2-hydroxypyridine-4-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide

SMILES

NC([C@@H](CN(C1)c(cc2)cc(C(F)(F)F)c2C#N)[C@H]1C(CC1)CCN1C(c1cc(O)ncc1)=O)=O

InChI

InChI=1S/C24H24F3N5O3/c25-24(26,27)20-10-17(2-1-16(20)11-28)32-12-18(19(13-32)22(29)34)14-4-7-31(8-5-14)23(35)15-3-6-30-21(33)9-15/h1-3,6,9-10,14,18-19H,4-5,7-8,12-13H2,(H2,29,34)(H,30,33)/t18-,19+/m0/s1

InChI Key

GJYJZAAZBCEBEB-RBUKOAKNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.305

Distribution Coefficient, logD

1.267

Water Solubility, LogSw

-2.38

Polar Surface Area

97.722

Acid Dissociation Constant (pKa)

8.44

Base Dissociation Constant (pKb)

2.13

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

41.67

S954-5057 in Drug Discovery

Included in Screening Libraries

Androgen Receptor Antagonists Library (4240 compounds)

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Antibacterial Compounds Library (13827 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Male
  • Skin
  • Endocrine
  • Infections
  • Immune system
  • animal
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S954-5057 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S954-5057?
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What is the minimum amount of S954-5057 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S954-5057
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S954-5057
  • 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 S954-5057 available by request