S535-0270 Screening compound: 2-{4-[(pyrrolidin-1-yl)methyl]azepane-1-carbonyl}quinoline

S535-0270 Screening compound: 2-{4-[(pyrrolidin-1-yl)methyl]azepane-1-carbonyl}quinoline
S535-0270 Screening compound: 2-{4-[(pyrrolidin-1-yl)methyl]azepane-1-carbonyl}quinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound S535-0270
2-{4-[(pyrrolidin-1-yl)methyl]azepane-1-carbonyl}quinoline

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

S535-0270

Molecular Formula

C21H27N3O (C21 H27 N3 O)

Compound Name

2-{4-[(pyrrolidin-1-yl)methyl]azepane-1-carbonyl}quinoline

IUPAC name

2-{4-[(pyrrolidin-1-yl)methyl]azepane-1-carbonyl}quinoline

SMILES

O=C(c1nc2ccccc2cc1)N1CCC(CN2CCCC2)CCC1

InChI

InChI=1S/C21H27N3O/c25-21(20-10-9-18-7-1-2-8-19(18)22-20)24-14-5-6-17(11-15-24)16-23-12-3-4-13-23/h1-2,7-10,17H,3-6,11-16H2/t17-/m1/s1

InChI Key

VRAMUJHROPOFOX-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD30464837

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.46

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

3.210

Distribution Coefficient, logD

0.086

Water Solubility, LogSw

-3.39

Polar Surface Area

29.647

Acid Dissociation Constant (pKa)

26.06

Base Dissociation Constant (pKb)

10.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.38

S535-0270 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 S535-0270 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S535-0270?
Check Price and Availability of S535-0270, 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 S535-0270 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S535-0270
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S535-0270
  • 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 S535-0270 available by request