SC55-0081 Screening compound: 3,5-dimethyl-4-{[6-methyl-8-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,6-diazaspiro[3.4]oct-2-yl]sulfonyl}isoxazole

SC55-0081 Screening compound: 3,5-dimethyl-4-{[6-methyl-8-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,6-diazaspiro[3.4]oct-2-yl]sulfonyl}isoxazole
SC55-0081 Screening compound: 3,5-dimethyl-4-{[6-methyl-8-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,6-diazaspiro[3.4]oct-2-yl]sulfonyl}isoxazole alternative view

Chemical Structure Depiction of ChemDiv screening compound SC55-0081
3,5-dimethyl-4-{[6-methyl-8-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,6-diazaspiro[3.4]oct-2-yl]sulfonyl}isoxazole

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

SC55-0081

Molecular Formula

C20H24N6O3S (C20 H24 N6 O3 S)

Compound Name

3,5-dimethyl-4-{[6-methyl-8-(3-phenyl-1H-1,2,4-triazol-5-yl)-2,6-diazaspiro[3.4]oct-2-yl]sulfonyl}isoxazole

IUPAC name

2-[(35-dimethyl-12-oxazol-4-yl)sulfonyl]-6-methyl-8-(3-phenyl-1H-124-triazol-5-yl)-26-diazaspiro[3.4]octane

SMILES

Cc1noc(C)c1S(N(C1)CC1(CN(C)C1)C1c1nc(-c2ccccc2)n[nH]1)(=O)=O

InChI

InChI=1S/C20H24N6O3S/c1-13-17(14(2)29-24-13)30(27,28)26-11-20(12-26)10-25(3)9-16(20)19-21-18(22-23-19)15-7-5-4-6-8-15/h4-8,16H,9-12H2,1-3H3,(H,21,22,23)/t16-/m1/s1

InChI Key

UHFDNLIFAPETIS-MRXNPFEDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.475

Distribution Coefficient, logD

-2.300

Water Solubility, LogSw

-2.38

Polar Surface Area

91.329

Acid Dissociation Constant (pKa)

7.54

Base Dissociation Constant (pKb)

10.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.00

SC55-0081 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SC55-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SC55-0081?
Check Price and Availability of SC55-0081, 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 SC55-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SC55-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SC55-0081
  • 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 SC55-0081 available by request