SC42-0128 Screening compound: 2-(3,5-dimethyl-4-isoxazolyl)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-ethanone

SC42-0128 Screening compound: 2-(3,5-dimethyl-4-isoxazolyl)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-ethanone
SC42-0128 Screening compound: 2-(3,5-dimethyl-4-isoxazolyl)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SC42-0128
2-(3,5-dimethyl-4-isoxazolyl)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-ethanone

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

SC42-0128

Molecular Formula

C20H28N4O4 (C20 H28 N4 O4)

Compound Name

2-(3,5-dimethyl-4-isoxazolyl)-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undec-9-yl}-1-ethanone

IUPAC name

2-(35-dimethyl-12-oxazol-4-yl)-1-{4-[(5-methyl-124-oxadiazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

SMILES

Cc1noc(C)c1CC(N(CC1)CCC11OCCC(Cc2noc(C)n2)C1)=O

InChI

InChI=1S/C20H28N4O4/c1-13-17(14(2)27-22-13)11-19(25)24-7-5-20(6-8-24)12-16(4-9-26-20)10-18-21-15(3)28-23-18/h16H,4-12H2,1-3H3/t16-/m0/s1

InChI Key

OTLFTOFSSNDEAG-INIZCTEOSA-N

MDL Number (MFCD)

MFCD32259080

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.47

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

1.920

Distribution Coefficient, logD

1.920

Water Solubility, LogSw

-1.98

Polar Surface Area

76.895

Acid Dissociation Constant (pKa)

14.17

Base Dissociation Constant (pKb)

3.31

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

70.00

SC42-0128 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 SC42-0128 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SC42-0128?
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What is the minimum amount of SC42-0128 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SC42-0128
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SC42-0128
  • 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 SC42-0128 available by request