S653-0035 Screening compound: [2-benzoyl-8-(isoquinoline-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-yl]methanol

S653-0035 Screening compound: [2-benzoyl-8-(isoquinoline-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-yl]methanol
S653-0035 Screening compound: [2-benzoyl-8-(isoquinoline-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-yl]methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S653-0035
[2-benzoyl-8-(isoquinoline-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-yl]methanol

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

S653-0035

Molecular Formula

C26H27N3O3 (C26 H27 N3 O3)

Compound Name

[2-benzoyl-8-(isoquinoline-1-carbonyl)-2,8-diazaspiro[4.5]decan-3-yl]methanol

IUPAC name

[2-benzoyl-8-(isoquinoline-1-carbonyl)-28-diazaspiro[4.5]decan-3-yl]methanol

SMILES

OCC(CC(C1)(CC2)CCN2C(c2nccc3ccccc23)=O)N1C(c1ccccc1)=O

InChI

InChI=1S/C26H27N3O3/c30-17-21-16-26(18-29(21)24(31)20-7-2-1-3-8-20)11-14-28(15-12-26)25(32)23-22-9-5-4-6-19(22)10-13-27-23/h1-10,13,21,30H,11-12,14-18H2/t21-/m0/s1

InChI Key

OURQAIRBFMXDRY-NRFANRHFSA-N

MDL Number (MFCD)

MFCD29015856

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.260

Distribution Coefficient, logD

2.260

Water Solubility, LogSw

-2.51

Polar Surface Area

59.871

Acid Dissociation Constant (pKa)

15.58

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.60

S653-0035 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Antiviral Library (67538 compounds)

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

CNS Targets (44014 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 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

Structure:
  • 3D
  • Mimetics
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S653-0035 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S653-0035?
Check Price and Availability of S653-0035, 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 S653-0035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S653-0035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S653-0035
  • 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 S653-0035 available by request