S968-0237 Screening compound: N-[6-(isoquinoline-1-carbonyl)-6-azaspiro[2.5]octan-1-yl]-2-methylpropanamide

S968-0237 Screening compound: N-[6-(isoquinoline-1-carbonyl)-6-azaspiro[2.5]octan-1-yl]-2-methylpropanamide
S968-0237 Screening compound: N-[6-(isoquinoline-1-carbonyl)-6-azaspiro[2.5]octan-1-yl]-2-methylpropanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S968-0237
N-[6-(isoquinoline-1-carbonyl)-6-azaspiro[2.5]octan-1-yl]-2-methylpropanamide

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

S968-0237

Molecular Formula

C21H25N3O2 (C21 H25 N3 O2)

Compound Name

N-[6-(isoquinoline-1-carbonyl)-6-azaspiro[2.5]octan-1-yl]-2-methylpropanamide

IUPAC name

N-[6-(isoquinoline-1-carbonyl)-6-azaspiro[2.5]octan-1-yl]-2-methylpropanamide

SMILES

CC(C)C(NC(C1)C1(CC1)CCN1C(c1nccc2ccccc12)=O)=O

InChI

InChI=1S/C21H25N3O2/c1-14(2)19(25)23-17-13-21(17)8-11-24(12-9-21)20(26)18-16-6-4-3-5-15(16)7-10-22-18/h3-7,10,14,17H,8-9,11-13H2,1-2H3,(H,23,25)/t17-/m1/s1

InChI Key

QGBCNXRAAHRNED-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD32232030

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

351.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.113

Distribution Coefficient, logD

2.113

Water Solubility, LogSw

-2.69

Polar Surface Area

51.293

Acid Dissociation Constant (pKa)

13.07

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.62

S968-0237 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S968-0237 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S968-0237?
Check Price and Availability of S968-0237, 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 S968-0237 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S968-0237
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S968-0237
  • 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 S968-0237 available by request