P803-0001 Screening compound: 1-cyclohexanecarbonyl-4-(3-phenyl-1H-pyrazol-5-yl)-1,4-diazepane

P803-0001 Screening compound: 1-cyclohexanecarbonyl-4-(3-phenyl-1H-pyrazol-5-yl)-1,4-diazepane
P803-0001 Screening compound: 1-cyclohexanecarbonyl-4-(3-phenyl-1H-pyrazol-5-yl)-1,4-diazepane alternative view

Chemical Structure Depiction of ChemDiv screening compound P803-0001
1-cyclohexanecarbonyl-4-(3-phenyl-1H-pyrazol-5-yl)-1,4-diazepane

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

P803-0001

Molecular Formula

C21H28N4O (C21 H28 N4 O)

Compound Name

1-cyclohexanecarbonyl-4-(3-phenyl-1H-pyrazol-5-yl)-1,4-diazepane

IUPAC name

1-cyclohexanecarbonyl-4-(3-phenyl-1H-pyrazol-5-yl)-14-diazepane

SMILES

O=C(C1CCCCC1)N(CCC1)CCN1c1cc(-c2ccccc2)n[nH]1

InChI

InChI=1S/C21H28N4O/c26-21(18-10-5-2-6-11-18)25-13-7-12-24(14-15-25)20-16-19(22-23-20)17-8-3-1-4-9-17/h1,3-4,8-9,16,18H,2,5-7,10-15H2,(H,22,23)

InChI Key

IOJAUUKHPAFHIA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28121145

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.48

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.163

Distribution Coefficient, logD

4.163

Water Solubility, LogSw

-4.12

Polar Surface Area

42.623

Acid Dissociation Constant (pKa)

15.28

Base Dissociation Constant (pKb)

0.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.40

P803-0001 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

GPCR Targeted Library (31838 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with P803-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P803-0001?
Check Price and Availability of P803-0001, 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 P803-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P803-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P803-0001
  • 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 P803-0001 available by request