S530-0031 Screening compound: 3-(4-methoxyphenyl)-1-{1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-4-yl}propan-1-one

S530-0031 Screening compound: 3-(4-methoxyphenyl)-1-{1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-4-yl}propan-1-one
S530-0031 Screening compound: 3-(4-methoxyphenyl)-1-{1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-4-yl}propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S530-0031
3-(4-methoxyphenyl)-1-{1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-4-yl}propan-1-one

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

S530-0031

Molecular Formula

C24H30N2O3 (C24 H30 N2 O3)

Compound Name

3-(4-methoxyphenyl)-1-{1'-methyl-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidin]-4-yl}propan-1-one

IUPAC name

3-(4-methoxyphenyl)-1-{1'-methyl-45-dihydro-3H-spiro[14-benzoxazepine-24'-piperidin]-4-yl}propan-1-one

SMILES

CN(CC1)CCC1(CN(C1)C(CCc(cc2)ccc2OC)=O)Oc2c1cccc2

InChI

InChI=1S/C24H30N2O3/c1-25-15-13-24(14-16-25)18-26(17-20-5-3-4-6-22(20)29-24)23(27)12-9-19-7-10-21(28-2)11-8-19/h3-8,10-11H,9,12-18H2,1-2H3

InChI Key

ULYBFUDQERGXGT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29008411

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.298

Distribution Coefficient, logD

1.017

Water Solubility, LogSw

-3.62

Polar Surface Area

33.121

Acid Dissociation Constant (pKa)

22.66

Base Dissociation Constant (pKb)

9.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.83

S530-0031 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Bcl2-PPI Inhibitors Library (12246 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)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Hemic and lymphatic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Targets:
  • Kinases
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S530-0031 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S530-0031?
Check Price and Availability of S530-0031, 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 S530-0031 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S530-0031
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S530-0031
  • 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 S530-0031 available by request