S635-2813 Screening compound: 4-{[4-(hydroxymethyl)-2-(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]methyl}benzonitrile

S635-2813 Screening compound: 4-{[4-(hydroxymethyl)-2-(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]methyl}benzonitrile
S635-2813 Screening compound: 4-{[4-(hydroxymethyl)-2-(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]methyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S635-2813
4-{[4-(hydroxymethyl)-2-(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]methyl}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

S635-2813

Molecular Formula

C21H25N5O (C21 H25 N5 O)

Compound Name

4-{[4-(hydroxymethyl)-2-(pyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-8-yl]methyl}benzonitrile

IUPAC name

4-{[4-(hydroxymethyl)-2-(pyrimidin-2-yl)-28-diazaspiro[4.5]decan-8-yl]methyl}benzonitrile

SMILES

N#Cc1ccc(CN(CC2)CCC2(C2)C(CO)CN2c2ncccn2)cc1

InChI

InChI=1S/C21H25N5O/c22-12-17-2-4-18(5-3-17)13-25-10-6-21(7-11-25)16-26(14-19(21)15-27)20-23-8-1-9-24-20/h1-5,8-9,19,27H,6-7,10-11,13-16H2/t19-/m1/s1

InChI Key

QROIVOHNPRPDDL-LJQANCHMSA-N

MDL Number (MFCD)

MFCD29013165

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.170

Distribution Coefficient, logD

1.584

Water Solubility, LogSw

-1.94

Polar Surface Area

59.918

Acid Dissociation Constant (pKa)

15.87

Base Dissociation Constant (pKb)

7.86

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.60

S635-2813 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS Targets (44014 compounds)

Integrin Receptors Targeted library (1715 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetics of Beta-Turn Motifs Library (2153 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Others
  • Nuclear receptors
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S635-2813 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S635-2813?
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What is the minimum amount of S635-2813 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S635-2813
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S635-2813
  • 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 S635-2813 available by request