S671-0467 Screening compound: 3-({7-ethyl-8-oxo-3-oxa-7,11-diazaspiro[5.6]dodecan-11-yl}methyl)benzonitrile

S671-0467 Screening compound: 3-({7-ethyl-8-oxo-3-oxa-7,11-diazaspiro[5.6]dodecan-11-yl}methyl)benzonitrile
S671-0467 Screening compound: 3-({7-ethyl-8-oxo-3-oxa-7,11-diazaspiro[5.6]dodecan-11-yl}methyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S671-0467
3-({7-ethyl-8-oxo-3-oxa-7,11-diazaspiro[5.6]dodecan-11-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

S671-0467

Molecular Formula

C19H25N3O2 (C19 H25 N3 O2)

Compound Name

3-({7-ethyl-8-oxo-3-oxa-7,11-diazaspiro[5.6]dodecan-11-yl}methyl)benzonitrile

IUPAC name

3-({7-ethyl-8-oxo-3-oxa-711-diazaspiro[5.6]dodecan-11-yl}methyl)benzonitrile

SMILES

CCN(C1(CCOCC1)CN(Cc1cc(C#N)ccc1)CC1)C1=O

InChI

InChI=1S/C19H25N3O2/c1-2-22-18(23)6-9-21(15-19(22)7-10-24-11-8-19)14-17-5-3-4-16(12-17)13-20/h3-5,12H,2,6-11,14-15H2,1H3

InChI Key

ITAUNWRMKFFBSJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31983583

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.745

Distribution Coefficient, logD

1.664

Water Solubility, LogSw

-1.98

Polar Surface Area

45.121

Acid Dissociation Constant (pKa)

23.84

Base Dissociation Constant (pKb)

6.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

57.90

S671-0467 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 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)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S671-0467 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S671-0467?
Check Price and Availability of S671-0467, 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 S671-0467 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S671-0467
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S671-0467
  • 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 S671-0467 available by request