S953-0607 Screening compound: 4-[2-[(1-methyl-1H-pyrrol-2-yl)methyl]-3-(1-pyrrolidinylcarbonyl)-2,8-diazaspiro[4.5]dec-8-yl]-2-(trifluoromethyl)benzonitrile

S953-0607 Screening compound: 4-[2-[(1-methyl-1H-pyrrol-2-yl)methyl]-3-(1-pyrrolidinylcarbonyl)-2,8-diazaspiro[4.5]dec-8-yl]-2-(trifluoromethyl)benzonitrile
S953-0607 Screening compound: 4-[2-[(1-methyl-1H-pyrrol-2-yl)methyl]-3-(1-pyrrolidinylcarbonyl)-2,8-diazaspiro[4.5]dec-8-yl]-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S953-0607
4-[2-[(1-methyl-1H-pyrrol-2-yl)methyl]-3-(1-pyrrolidinylcarbonyl)-2,8-diazaspiro[4.5]dec-8-yl]-2-(trifluoromethyl)benzonitrile

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

S953-0607

Molecular Formula

C27H32F3N5O (C27 H32 F3 N5 O)

Compound Name

4-[2-[(1-methyl-1H-pyrrol-2-yl)methyl]-3-(1-pyrrolidinylcarbonyl)-2,8-diazaspiro[4.5]dec-8-yl]-2-(trifluoromethyl)benzonitrile

IUPAC name

4-{2-[(1-methyl-1H-pyrrol-2-yl)methyl]-3-(pyrrolidine-1-carbonyl)-28-diazaspiro[4.5]decan-8-yl}-2-(trifluoromethyl)benzonitrile

SMILES

Cn1c(CN(CC(C2)(CC3)CCN3c(cc3)cc(C(F)(F)F)c3C#N)C2C(N2CCCC2)=O)ccc1

InChI

InChI=1S/C27H32F3N5O/c1-32-10-4-5-22(32)18-35-19-26(16-24(35)25(36)34-11-2-3-12-34)8-13-33(14-9-26)21-7-6-20(17-31)23(15-21)27(28,29)30/h4-7,10,15,24H,2-3,8-9,11-14,16,18-19H2,1H3/t24-/m1/s1

InChI Key

WVMJAGZGEBAVEZ-XMMPIXPASA-N

MDL Number (MFCD)

MFCD32230151

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.58

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.601

Distribution Coefficient, logD

3.401

Water Solubility, LogSw

-3.87

Polar Surface Area

44.279

Acid Dissociation Constant (pKa)

21.04

Base Dissociation Constant (pKb)

7.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.56

S953-0607 in Drug Discovery

Included in Screening Libraries

Androgen Receptor Antagonists Library (4240 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 S953-0607 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S953-0607?
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What is the minimum amount of S953-0607 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S953-0607
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S953-0607
  • 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 S953-0607 available by request