S535-0933 Screening compound: 1-{4-[(4-methylpiperidin-1-yl)methyl]azepane-1-carbonyl}isoquinoline

S535-0933 Screening compound: 1-{4-[(4-methylpiperidin-1-yl)methyl]azepane-1-carbonyl}isoquinoline
S535-0933 Screening compound: 1-{4-[(4-methylpiperidin-1-yl)methyl]azepane-1-carbonyl}isoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound S535-0933
1-{4-[(4-methylpiperidin-1-yl)methyl]azepane-1-carbonyl}isoquinoline

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

S535-0933

Molecular Formula

C23H31N3O (C23 H31 N3 O)

Compound Name

1-{4-[(4-methylpiperidin-1-yl)methyl]azepane-1-carbonyl}isoquinoline

IUPAC name

1-{4-[(4-methylpiperidin-1-yl)methyl]azepane-1-carbonyl}isoquinoline

SMILES

CC1CCN(CC(CCC2)CCN2C(c2nccc3ccccc23)=O)CC1

InChI

InChI=1S/C23H31N3O/c1-18-9-14-25(15-10-18)17-19-5-4-13-26(16-11-19)23(27)22-21-7-3-2-6-20(21)8-12-24-22/h2-3,6-8,12,18-19H,4-5,9-11,13-17H2,1H3/t19-/m1/s1

InChI Key

LCIFVZUAYDWSSE-LJQANCHMSA-N

MDL Number (MFCD)

MFCD31979547

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

365.52

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.650

Distribution Coefficient, logD

1.099

Water Solubility, LogSw

-3.59

Polar Surface Area

30.497

Acid Dissociation Constant (pKa)

26.06

Base Dissociation Constant (pKb)

9.95

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.52

S535-0933 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S535-0933 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S535-0933?
Check Price and Availability of S535-0933, 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 S535-0933 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S535-0933
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S535-0933
  • 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 S535-0933 available by request