S953-5538 Screening compound: 2-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

S953-5538 Screening compound: 2-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
S953-5538 Screening compound: 2-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S953-5538
2-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-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

S953-5538

Molecular Formula

C24H28F3N5OS (C24 H28 F3 N5 OS)

Compound Name

2-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

IUPAC name

2-[4-cyano-3-(trifluoromethyl)phenyl]-NN-dimethyl-8-[(4-methyl-13-thiazol-5-yl)methyl]-28-diazaspiro[4.5]decane-3-carboxamide

SMILES

Cc1c(CN2CCC(CC3C(N(C)C)=O)(CN3c(cc3)cc(C(F)(F)F)c3C#N)CC2)scn1

InChI

InChI=1S/C24H28F3N5OS/c1-16-21(34-15-29-16)13-31-8-6-23(7-9-31)11-20(22(33)30(2)3)32(14-23)18-5-4-17(12-28)19(10-18)24(25,26)27/h4-5,10,15,20H,6-9,11,13-14H2,1-3H3/t20-/m1/s1

InChI Key

AYGAZJAXDGDQCY-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD32230787

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.58

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

2.734

Distribution Coefficient, logD

1.688

Water Solubility, LogSw

-3.12

Polar Surface Area

50.407

Acid Dissociation Constant (pKa)

18.02

Base Dissociation Constant (pKb)

8.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

54.17

S953-5538 in Drug Discovery

Included in Screening Libraries

Androgen Receptor Antagonists Library (4240 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Male
  • Skin
  • Endocrine
  • Nervous system
Targets:
  • Nuclear receptors
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S953-5538 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S953-5538?
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What is the minimum amount of S953-5538 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S953-5538
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S953-5538
  • 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 S953-5538 available by request