S534-0305 Screening compound: (5-bromo-3-pyridyl)[2-(1-pyrrolidinylmethyl)-1-azepanyl]methanone

S534-0305 Screening compound: (5-bromo-3-pyridyl)[2-(1-pyrrolidinylmethyl)-1-azepanyl]methanone
S534-0305 Screening compound: (5-bromo-3-pyridyl)[2-(1-pyrrolidinylmethyl)-1-azepanyl]methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S534-0305
(5-bromo-3-pyridyl)[2-(1-pyrrolidinylmethyl)-1-azepanyl]methanone

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

S534-0305

Molecular Formula

C17H24BrN3O (C17 H24 BrN3 O)

Compound Name

(5-bromo-3-pyridyl)[2-(1-pyrrolidinylmethyl)-1-azepanyl]methanone

IUPAC name

1-(5-bromopyridine-3-carbonyl)-2-[(pyrrolidin-1-yl)methyl]azepane

SMILES

O=C(c1cc(Br)cnc1)N1C(CN2CCCC2)CCCCC1

InChI

InChI=1S/C17H24BrN3O/c18-15-10-14(11-19-12-15)17(22)21-9-3-1-2-6-16(21)13-20-7-4-5-8-20/h10-12,16H,1-9,13H2/t16-/m1/s1

InChI Key

ZWNUPZXHHRQPTK-MRXNPFEDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

366.3

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

2.825

Distribution Coefficient, logD

1.928

Water Solubility, LogSw

-2.83

Polar Surface Area

30.570

Acid Dissociation Constant (pKa)

26.00

Base Dissociation Constant (pKb)

8.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

64.71

S534-0305 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
Structure:
  • Cyclic compounds
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S534-0305 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S534-0305?
Check Price and Availability of S534-0305, 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 S534-0305 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S534-0305
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S534-0305
  • 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 S534-0305 available by request