P803-0458 Screening compound: {4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1,4-diazepan-1-yl}(4-ethoxyphenyl)methanone

P803-0458 Screening compound: {4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1,4-diazepan-1-yl}(4-ethoxyphenyl)methanone
P803-0458 Screening compound: {4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1,4-diazepan-1-yl}(4-ethoxyphenyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound P803-0458
{4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1,4-diazepan-1-yl}(4-ethoxyphenyl)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

P803-0458

Molecular Formula

C24H26N4O4 (C24 H26 N4 O4)

Compound Name

{4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1,4-diazepan-1-yl}(4-ethoxyphenyl)methanone

IUPAC name

1-[3-(2H-13-benzodioxol-5-yl)-1H-pyrazol-5-yl]-4-(4-ethoxybenzoyl)-14-diazepane

SMILES

CCOc(cc1)ccc1C(N(CCC1)CCN1c1cc(-c(cc2)cc3c2OCO3)n[nH]1)=O

InChI

InChI=1S/C24H26N4O4/c1-2-30-19-7-4-17(5-8-19)24(29)28-11-3-10-27(12-13-28)23-15-20(25-26-23)18-6-9-21-22(14-18)32-16-31-21/h4-9,14-15H,2-3,10-13,16H2,1H3,(H,25,26)

InChI Key

OSIKSFHGKGQMJC-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.811

Distribution Coefficient, logD

3.811

Water Solubility, LogSw

-3.83

Polar Surface Area

66.670

Acid Dissociation Constant (pKa)

15.28

Base Dissociation Constant (pKb)

1.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.33

P803-0458 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with P803-0458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P803-0458?
Check Price and Availability of P803-0458, 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 P803-0458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P803-0458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P803-0458
  • 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 P803-0458 available by request