P500-0631 Screening compound: 1-(2H-1,3-benzodioxole-5-carbonyl)-1'-ethyl-6'-fluoro-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinazolin]-4'-one

P500-0631 Screening compound: 1-(2H-1,3-benzodioxole-5-carbonyl)-1'-ethyl-6'-fluoro-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinazolin]-4'-one
P500-0631 Screening compound: 1-(2H-1,3-benzodioxole-5-carbonyl)-1'-ethyl-6'-fluoro-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinazolin]-4'-one alternative view

Chemical Structure Depiction of ChemDiv screening compound P500-0631
1-(2H-1,3-benzodioxole-5-carbonyl)-1'-ethyl-6'-fluoro-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinazolin]-4'-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

P500-0631

Molecular Formula

C22H22FN3O4 (C22 H22 FN3 O4)

Compound Name

1-(2H-1,3-benzodioxole-5-carbonyl)-1'-ethyl-6'-fluoro-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinazolin]-4'-one

IUPAC name

1-(2H-13-benzodioxole-5-carbonyl)-1'-ethyl-6'-fluoro-3'4'-dihydro-1'H-spiro[piperidine-42'-quinazolin]-4'-one

SMILES

CCN(C(CC1)(CCN1C(c(cc1)cc2c1OCO2)=O)N1)c(ccc(F)c2)c2C1=O

InChI

InChI=1S/C22H22FN3O4/c1-2-26-17-5-4-15(23)12-16(17)20(27)24-22(26)7-9-25(10-8-22)21(28)14-3-6-18-19(11-14)30-13-29-18/h3-6,11-12H,2,7-10,13H2,1H3,(H,24,27)

InChI Key

SUSYDSIKIHEFDI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27576802

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.329

Distribution Coefficient, logD

2.329

Water Solubility, LogSw

-3.15

Polar Surface Area

60.714

Acid Dissociation Constant (pKa)

14.08

Base Dissociation Constant (pKb)

8.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

P500-0631 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Spiro Library (21655 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with P500-0631 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P500-0631?
Check Price and Availability of P500-0631, 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 P500-0631 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P500-0631
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P500-0631
  • 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 P500-0631 available by request