S652-0558 Screening compound: 4-{2-methyl-3-[(morpholin-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile

S652-0558 Screening compound: 4-{2-methyl-3-[(morpholin-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile
S652-0558 Screening compound: 4-{2-methyl-3-[(morpholin-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S652-0558
4-{2-methyl-3-[(morpholin-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl}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

S652-0558

Molecular Formula

C22H30N4O2 (C22 H30 N4 O2)

Compound Name

4-{2-methyl-3-[(morpholin-4-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl}benzonitrile

IUPAC name

4-{2-methyl-3-[(morpholin-4-yl)methyl]-28-diazaspiro[4.5]decane-8-carbonyl}benzonitrile

SMILES

CN(C1)C(CN2CCOCC2)CC1(CC1)CCN1C(c(cc1)ccc1C#N)=O

InChI

InChI=1S/C22H30N4O2/c1-24-17-22(14-20(24)16-25-10-12-28-13-11-25)6-8-26(9-7-22)21(27)19-4-2-18(15-23)3-5-19/h2-5,20H,6-14,16-17H2,1H3/t20-/m0/s1

InChI Key

NVWWUFIXDKMIGW-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD31996689

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

382.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.529

Distribution Coefficient, logD

-0.751

Water Solubility, LogSw

-1.54

Polar Surface Area

49.143

Acid Dissociation Constant (pKa)

28.16

Base Dissociation Constant (pKb)

8.66

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

63.64

S652-0558 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 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)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 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
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S652-0558 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S652-0558?
Check Price and Availability of S652-0558, 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 S652-0558 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S652-0558
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S652-0558
  • 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 S652-0558 available by request