S835-4041 Screening compound: 9-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol

S835-4041 Screening compound: 9-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol
S835-4041 Screening compound: 9-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S835-4041
9-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol

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

S835-4041

Molecular Formula

C17H27N3O3 (C17 H27 N3 O3)

Compound Name

9-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol

IUPAC name

9-(15-dimethyl-1H-pyrazole-3-carbonyl)-4-ethyl-1-oxa-9-azaspiro[5.5]undecan-4-ol

SMILES

CCC1(CC(CC2)(CCN2C(c2nn(C)c(C)c2)=O)OCC1)O

InChI

InChI=1S/C17H27N3O3/c1-4-16(22)7-10-23-17(12-16)5-8-20(9-6-17)15(21)14-11-13(2)19(3)18-14/h11,22H,4-10,12H2,1-3H3/t16-/m0/s1

InChI Key

HOPQITBXTIUCHA-INIZCTEOSA-N

MDL Number (MFCD)

MFCD30460176

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

321.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.736

Distribution Coefficient, logD

0.736

Water Solubility, LogSw

-0.93

Polar Surface Area

53.548

Acid Dissociation Constant (pKa)

15.25

Base Dissociation Constant (pKb)

-1.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

76.47

S835-4041 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)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S835-4041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S835-4041?
Check Price and Availability of S835-4041, 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 S835-4041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S835-4041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S835-4041
  • 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 S835-4041 available by request