S530-0241 Screening compound: 4-(1-phenylcyclopropanecarbonyl)-1'-(propan-2-yl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]

S530-0241 Screening compound: 4-(1-phenylcyclopropanecarbonyl)-1'-(propan-2-yl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]
S530-0241 Screening compound: 4-(1-phenylcyclopropanecarbonyl)-1'-(propan-2-yl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine] alternative view

Chemical Structure Depiction of ChemDiv screening compound S530-0241
4-(1-phenylcyclopropanecarbonyl)-1'-(propan-2-yl)-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

S530-0241

Molecular Formula

C26H32N2O2 (C26 H32 N2 O2)

Compound Name

4-(1-phenylcyclopropanecarbonyl)-1'-(propan-2-yl)-4,5-dihydro-3H-spiro[1,4-benzoxazepine-2,4'-piperidine]

IUPAC name

4-(1-phenylcyclopropanecarbonyl)-1'-(propan-2-yl)-45-dihydro-3H-spiro[14-benzoxazepine-24'-piperidine]

SMILES

CC(C)N(CC1)CCC1(CN(C1)C(C2(CC2)c2ccccc2)=O)Oc2c1cccc2

InChI

InChI=1S/C26H32N2O2/c1-20(2)27-16-14-25(15-17-27)19-28(18-21-8-6-7-11-23(21)30-25)24(29)26(12-13-26)22-9-4-3-5-10-22/h3-11,20H,12-19H2,1-2H3

InChI Key

NXVGVXADQKRVSD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31991620

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.55

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

4.308

Distribution Coefficient, logD

1.512

Water Solubility, LogSw

-4.38

Polar Surface Area

26.744

Acid Dissociation Constant (pKa)

21.04

Base Dissociation Constant (pKb)

10.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S530-0241 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral HBV Library (10007 compounds)

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

CNS BBB Library (22607 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:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S530-0241 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S530-0241?
Check Price and Availability of S530-0241, 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 S530-0241 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S530-0241
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S530-0241
  • 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 S530-0241 available by request