S953-5549 Screening compound: 2-[4-cyano-3-(trifluoromethyl)phenyl]-8-(3-cyclopentenylcarbonyl)-N,N-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

S953-5549 Screening compound: 2-[4-cyano-3-(trifluoromethyl)phenyl]-8-(3-cyclopentenylcarbonyl)-N,N-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
S953-5549 Screening compound: 2-[4-cyano-3-(trifluoromethyl)phenyl]-8-(3-cyclopentenylcarbonyl)-N,N-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S953-5549
2-[4-cyano-3-(trifluoromethyl)phenyl]-8-(3-cyclopentenylcarbonyl)-N,N-dimethyl-2,8-diazaspiro[4.5]decane-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

S953-5549

Molecular Formula

C25H29F3N4O2 (C25 H29 F3 N4 O2)

Compound Name

2-[4-cyano-3-(trifluoromethyl)phenyl]-8-(3-cyclopentenylcarbonyl)-N,N-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

IUPAC name

2-[4-cyano-3-(trifluoromethyl)phenyl]-8-(cyclopent-3-ene-1-carbonyl)-NN-dimethyl-28-diazaspiro[4.5]decane-3-carboxamide

SMILES

CN(C)C(C(CC(C1)(CC2)CCN2C(C2CC=CC2)=O)N1c(cc1)cc(C(F)(F)F)c1C#N)=O

InChI

InChI=1S/C25H29F3N4O2/c1-30(2)23(34)21-14-24(9-11-31(12-10-24)22(33)17-5-3-4-6-17)16-32(21)19-8-7-18(15-29)20(13-19)25(26,27)28/h3-4,7-8,13,17,21H,5-6,9-12,14,16H2,1-2H3/t21-/m0/s1

InChI Key

SBXXFKOATNWJPK-NRFANRHFSA-N

MDL Number (MFCD)

MFCD32230910

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.533

Distribution Coefficient, logD

2.533

Water Solubility, LogSw

-2.98

Polar Surface Area

53.676

Acid Dissociation Constant (pKa)

18.02

Base Dissociation Constant (pKb)

-0.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.00

S953-5549 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)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Male
  • Skin
  • Endocrine
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 S953-5549 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S953-5549?
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What is the minimum amount of S953-5549 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S953-5549
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S953-5549
  • 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 S953-5549 available by request