S957-5047 Screening compound: 4-[4-(hydroxymethyl)-8-(3-methoxybenzyl)-2,8-diazaspiro[4.5]dec-2-yl]-2-(trifluoromethyl)benzonitrile

S957-5047 Screening compound: 4-[4-(hydroxymethyl)-8-(3-methoxybenzyl)-2,8-diazaspiro[4.5]dec-2-yl]-2-(trifluoromethyl)benzonitrile
S957-5047 Screening compound: 4-[4-(hydroxymethyl)-8-(3-methoxybenzyl)-2,8-diazaspiro[4.5]dec-2-yl]-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S957-5047
4-[4-(hydroxymethyl)-8-(3-methoxybenzyl)-2,8-diazaspiro[4.5]dec-2-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

S957-5047

Molecular Formula

C25H28F3N3O2 (C25 H28 F3 N3 O2)

Compound Name

4-[4-(hydroxymethyl)-8-(3-methoxybenzyl)-2,8-diazaspiro[4.5]dec-2-yl]-2-(trifluoromethyl)benzonitrile

IUPAC name

4-[4-(hydroxymethyl)-8-[(3-methoxyphenyl)methyl]-28-diazaspiro[4.5]decan-2-yl]-2-(trifluoromethyl)benzonitrile

SMILES

COc1cccc(CN(CC2)CCC2(C2)C(CO)CN2c(cc2)cc(C(F)(F)F)c2C#N)c1

InChI

InChI=1S/C25H28F3N3O2/c1-33-22-4-2-3-18(11-22)14-30-9-7-24(8-10-30)17-31(15-20(24)16-32)21-6-5-19(13-29)23(12-21)25(26,27)28/h2-6,11-12,20,32H,7-10,14-17H2,1H3/t20-/m0/s1

InChI Key

YQQTZEVKZFPUMM-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD32231389

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.51

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.828

Distribution Coefficient, logD

1.426

Water Solubility, LogSw

-4.12

Polar Surface Area

49.100

Acid Dissociation Constant (pKa)

16.06

Base Dissociation Constant (pKb)

9.80

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.00

S957-5047 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Androgen Receptor Antagonists Library (4240 compounds)

KRAS-Targeted Library (16000 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
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Nuclear receptors
  • Kinases
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S957-5047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S957-5047?
Check Price and Availability of S957-5047, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S957-5047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S957-5047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S957-5047
  • 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 S957-5047 available by request