SA87-0108 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[4-(2-methylpropyl)-5-oxomorpholin-2-yl]methyl}urea

SA87-0108 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[4-(2-methylpropyl)-5-oxomorpholin-2-yl]methyl}urea
SA87-0108 Screening compound: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[4-(2-methylpropyl)-5-oxomorpholin-2-yl]methyl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound SA87-0108
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[4-(2-methylpropyl)-5-oxomorpholin-2-yl]methyl}urea

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

SA87-0108

Molecular Formula

C18H25N3O5 (C18 H25 N3 O5)

Compound Name

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{[4-(2-methylpropyl)-5-oxomorpholin-2-yl]methyl}urea

IUPAC name

1-(23-dihydro-14-benzodioxin-6-yl)-3-{[4-(2-methylpropyl)-5-oxomorpholin-2-yl]methyl}urea

SMILES

CC(C)CN(CC(CNC(Nc(cc1)cc2c1OCCO2)=O)OC1)C1=O

InChI

InChI=1S/C18H25N3O5/c1-12(2)9-21-10-14(26-11-17(21)22)8-19-18(23)20-13-3-4-15-16(7-13)25-6-5-24-15/h3-4,7,12,14H,5-6,8-11H2,1-2H3,(H2,19,20,23)/t14-/m1/s1

InChI Key

GKHSGIPXLRPQJL-CQSZACIVSA-N

MDL Number (MFCD)

MFCD32242530

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

363.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.631

Distribution Coefficient, logD

0.631

Water Solubility, LogSw

-1.99

Polar Surface Area

75.382

Acid Dissociation Constant (pKa)

12.51

Base Dissociation Constant (pKb)

3.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.56

SA87-0108 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with SA87-0108 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA87-0108?
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What is the minimum amount of SA87-0108 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA87-0108
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA87-0108
  • 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 SA87-0108 available by request