S954-5102 Screening compound: (3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-{1-[2-(1H-1,2,3,4-tetraazol-1-yl)acetyl]-4-piperidyl}tetrahydro-1H-pyrrole-3-carboxamide

S954-5102 Screening compound: (3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-{1-[2-(1H-1,2,3,4-tetraazol-1-yl)acetyl]-4-piperidyl}tetrahydro-1H-pyrrole-3-carboxamide
S954-5102 Screening compound: (3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-{1-[2-(1H-1,2,3,4-tetraazol-1-yl)acetyl]-4-piperidyl}tetrahydro-1H-pyrrole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S954-5102
(3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-{1-[2-(1H-1,2,3,4-tetraazol-1-yl)acetyl]-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

S954-5102

Molecular Formula

C21H23F3N8O2 (C21 H23 F3 N8 O2)

Compound Name

(3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-{1-[2-(1H-1,2,3,4-tetraazol-1-yl)acetyl]-4-piperidyl}tetrahydro-1H-pyrrole-3-carboxamide

IUPAC name

(3S4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-{1-[2-(1H-1234-tetrazol-1-yl)acetyl]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(Cn1nnnc1)=O)=O

InChI

InChI=1S/C21H23F3N8O2/c22-21(23,24)18-7-15(2-1-14(18)8-25)31-9-16(17(10-31)20(26)34)13-3-5-30(6-4-13)19(33)11-32-12-27-28-29-32/h1-2,7,12-13,16-17H,3-6,9-11H2,(H2,26,34)/t16-,17+/m0/s1

InChI Key

IJAWAYXTIUMHTC-DLBZAZTESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.635

Distribution Coefficient, logD

0.635

Water Solubility, LogSw

-2.36

Polar Surface Area

111.073

Acid Dissociation Constant (pKa)

14.38

Base Dissociation Constant (pKb)

6.62

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.38

S954-5102 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 S954-5102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S954-5102?
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What is the minimum amount of S954-5102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S954-5102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S954-5102
  • 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 S954-5102 available by request