S545-0176 Screening compound: 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-(1-methyl-1H-pyrazole-5-carbonyl)azepane

S545-0176 Screening compound: 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-(1-methyl-1H-pyrazole-5-carbonyl)azepane
S545-0176 Screening compound: 2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-(1-methyl-1H-pyrazole-5-carbonyl)azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound S545-0176
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-(1-methyl-1H-pyrazole-5-carbonyl)azepane

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

S545-0176

Molecular Formula

C16H21N5O2 (C16 H21 N5 O2)

Compound Name

2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-(1-methyl-1H-pyrazole-5-carbonyl)azepane

IUPAC name

2-(3-cyclopropyl-124-oxadiazol-5-yl)-1-(1-methyl-1H-pyrazole-5-carbonyl)azepane

SMILES

Cn1nccc1C(N(CCCCC1)C1c1nc(C2CC2)no1)=O

InChI

InChI=1S/C16H21N5O2/c1-20-13(8-9-17-20)16(22)21-10-4-2-3-5-12(21)15-18-14(19-23-15)11-6-7-11/h8-9,11-12H,2-7,10H2,1H3/t12-/m0/s1

InChI Key

NUUVMLIVWFRYNQ-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD29017764

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

315.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.229

Distribution Coefficient, logD

2.229

Water Solubility, LogSw

-2.36

Polar Surface Area

62.491

Acid Dissociation Constant (pKa)

24.36

Base Dissociation Constant (pKb)

1.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

62.50

S545-0176 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Neuropeptide S Library (2850 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Digestive system
  • Nervous system
Targets:
  • Kinases
  • GPCR
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S545-0176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S545-0176?
Check Price and Availability of S545-0176, 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 S545-0176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S545-0176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S545-0176
  • 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 S545-0176 available by request