S835-4981 Screening compound: 4-ethyl-9-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

S835-4981 Screening compound: 4-ethyl-9-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol
S835-4981 Screening compound: 4-ethyl-9-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S835-4981
4-ethyl-9-[(1-methyl-1H-pyrazol-4-yl)methyl]-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

S835-4981

Molecular Formula

C16H27N3O2 (C16 H27 N3 O2)

Compound Name

4-ethyl-9-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

IUPAC name

4-ethyl-9-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-ol

SMILES

CCC1(CC2(CCN(Cc3cn(C)nc3)CC2)OCC1)O

InChI

InChI=1S/C16H27N3O2/c1-3-15(20)6-9-21-16(13-15)4-7-19(8-5-16)12-14-10-17-18(2)11-14/h10-11,20H,3-9,12-13H2,1-2H3/t15-/m0/s1

InChI Key

RXQARLTUTUDDSS-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD30459228

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

293.41

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.804

Distribution Coefficient, logD

-4.204

Water Solubility, LogSw

-0.70

Polar Surface Area

40.955

Acid Dissociation Constant (pKa)

15.25

Base Dissociation Constant (pKb)

12.41

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

81.25

S835-4981 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 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
  • Fragments
  • Cyclic compounds
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S835-4981 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S835-4981?
Check Price and Availability of S835-4981, 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 S835-4981 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S835-4981
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S835-4981
  • 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 S835-4981 available by request