S957-0117 Screening compound: 4-{4-(hydroxymethyl)-2-[(6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-2,8-diazaspiro[4.5]dec-8-yl}-2-(trifluoromethyl)benzonitrile

S957-0117 Screening compound: 4-{4-(hydroxymethyl)-2-[(6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-2,8-diazaspiro[4.5]dec-8-yl}-2-(trifluoromethyl)benzonitrile
S957-0117 Screening compound: 4-{4-(hydroxymethyl)-2-[(6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-2,8-diazaspiro[4.5]dec-8-yl}-2-(trifluoromethyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S957-0117
4-{4-(hydroxymethyl)-2-[(6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-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

S957-0117

Molecular Formula

C22H22F3N5O3 (C22 H22 F3 N5 O3)

Compound Name

4-{4-(hydroxymethyl)-2-[(6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-2,8-diazaspiro[4.5]dec-8-yl}-2-(trifluoromethyl)benzonitrile

IUPAC name

4-[4-(hydroxymethyl)-2-(6-oxo-16-dihydropyridazine-3-carbonyl)-28-diazaspiro[4.5]decan-8-yl]-2-(trifluoromethyl)benzonitrile

SMILES

N#Cc(cc1)c(C(F)(F)F)cc1N(CC1)CCC1(C1)C(CO)CN1C(C(C=C1)=NNC1=O)=O

InChI

InChI=1S/C22H22F3N5O3/c23-22(24,25)17-9-16(2-1-14(17)10-26)29-7-5-21(6-8-29)13-30(11-15(21)12-31)20(33)18-3-4-19(32)28-27-18/h1-4,9,15,31H,5-8,11-13H2,(H,28,32)/t15-/m1/s1

InChI Key

NYWYIIXVYDYMIY-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD32230258

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

461.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.655

Distribution Coefficient, logD

0.857

Water Solubility, LogSw

-2.55

Polar Surface Area

91.881

Acid Dissociation Constant (pKa)

6.68

Base Dissociation Constant (pKb)

2.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.46

S957-0117 in Drug Discovery

Included in Screening Libraries

Androgen Receptor Antagonists Library (4240 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
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S957-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S957-0117?
Check Price and Availability of S957-0117, 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 S957-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S957-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S957-0117
  • 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 S957-0117 available by request