S530-0072 Screening compound: 4-(5-bromopyridine-3-carbonyl)-1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]

S530-0072 Screening compound: 4-(5-bromopyridine-3-carbonyl)-1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]
S530-0072 Screening compound: 4-(5-bromopyridine-3-carbonyl)-1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine] alternative view

Chemical Structure Depiction of ChemDiv screening compound S530-0072
4-(5-bromopyridine-3-carbonyl)-1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]

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

S530-0072

Molecular Formula

C20H22BrN3O2 (C20 H22 BrN3 O2)

Compound Name

4-(5-bromopyridine-3-carbonyl)-1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]

IUPAC name

4-(5-bromopyridine-3-carbonyl)-1'-methyl-45-dihydro-3H-spiro[14-benzoxazepine-24'-piperidine]

SMILES

CN(CC1)CCC1(CN(C1)C(c2cc(Br)cnc2)=O)Oc2c1cccc2

InChI

InChI=1S/C20H22BrN3O2/c1-23-8-6-20(7-9-23)14-24(13-15-4-2-3-5-18(15)26-20)19(25)16-10-17(21)12-22-11-16/h2-5,10-12H,6-9,13-14H2,1H3

InChI Key

BKGQTLKSMAQKSK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29008416

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.32

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.626

Distribution Coefficient, logD

0.345

Water Solubility, LogSw

-2.81

Polar Surface Area

35.712

Acid Dissociation Constant (pKa)

26.40

Base Dissociation Constant (pKb)

9.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

S530-0072 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

CNS BBB Library (22607 compounds)

GPCR Targeted Library (31838 compounds)

PI3K-Targeted Library (17255 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 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)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Nervous system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Targets:
  • GPCR
  • Kinases
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S530-0072 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S530-0072?
Check Price and Availability of S530-0072, 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 S530-0072 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S530-0072
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S530-0072
  • 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 S530-0072 available by request