SB52-0098 Screening compound: 3-(3,5-dimethyl-4-isoxazolyl)-1-[2-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2,8-diazaspiro[4.5]dec-8-yl]-1-propanone

SB52-0098 Screening compound: 3-(3,5-dimethyl-4-isoxazolyl)-1-[2-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2,8-diazaspiro[4.5]dec-8-yl]-1-propanone
SB52-0098 Screening compound: 3-(3,5-dimethyl-4-isoxazolyl)-1-[2-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2,8-diazaspiro[4.5]dec-8-yl]-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB52-0098
3-(3,5-dimethyl-4-isoxazolyl)-1-[2-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2,8-diazaspiro[4.5]dec-8-yl]-1-propanone

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

SB52-0098

Molecular Formula

C20H29N5O3 (C20 H29 N5 O3)

Compound Name

3-(3,5-dimethyl-4-isoxazolyl)-1-[2-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2,8-diazaspiro[4.5]dec-8-yl]-1-propanone

IUPAC name

3-(35-dimethyl-12-oxazol-4-yl)-1-[2-methyl-3-(5-methyl-124-oxadiazol-3-yl)-28-diazaspiro[4.5]decan-8-yl]propan-1-one

SMILES

Cc1noc(C)c1CCC(N1CCC(C2)(CN(C)C2c2noc(C)n2)CC1)=O

InChI

InChI=1S/C20H29N5O3/c1-13-16(14(2)27-22-13)5-6-18(26)25-9-7-20(8-10-25)11-17(24(4)12-20)19-21-15(3)28-23-19/h17H,5-12H2,1-4H3/t17-/m1/s1

InChI Key

QFANPGZKVIZDSX-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD32248111

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.096

Distribution Coefficient, logD

0.759

Water Solubility, LogSw

-1.37

Polar Surface Area

72.910

Acid Dissociation Constant (pKa)

22.33

Base Dissociation Constant (pKb)

7.47

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

70.00

SB52-0098 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SB52-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB52-0098?
Check Price and Availability of SB52-0098, 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 SB52-0098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB52-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB52-0098
  • 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 SB52-0098 available by request