S381-1138 Screening compound: 7-(2H-1,3-benzodioxole-5-carbonyl)-3-benzyl-1,3,7-triazaspiro[4.5]decane-2,4-dione

S381-1138 Screening compound: 7-(2H-1,3-benzodioxole-5-carbonyl)-3-benzyl-1,3,7-triazaspiro[4.5]decane-2,4-dione
S381-1138 Screening compound: 7-(2H-1,3-benzodioxole-5-carbonyl)-3-benzyl-1,3,7-triazaspiro[4.5]decane-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S381-1138
7-(2H-1,3-benzodioxole-5-carbonyl)-3-benzyl-1,3,7-triazaspiro[4.5]decane-2,4-dione

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

S381-1138

Molecular Formula

C22H21N3O5 (C22 H21 N3 O5)

Compound Name

7-(2H-1,3-benzodioxole-5-carbonyl)-3-benzyl-1,3,7-triazaspiro[4.5]decane-2,4-dione

IUPAC name

7-(2H-13-benzodioxole-5-carbonyl)-3-benzyl-137-triazaspiro[4.5]decane-24-dione

SMILES

O=C(c(cc1)cc2c1OCO2)N(CCC1)CC1(C(N1Cc2ccccc2)=O)NC1=O

InChI

InChI=1S/C22H21N3O5/c26-19(16-7-8-17-18(11-16)30-14-29-17)24-10-4-9-22(13-24)20(27)25(21(28)23-22)12-15-5-2-1-3-6-15/h1-3,5-8,11H,4,9-10,12-14H2,(H,23,28)/t22-/m0/s1

InChI Key

YQQCPLVKFLXDQR-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD29033040

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.43

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.145

Distribution Coefficient, logD

2.145

Water Solubility, LogSw

-3.02

Polar Surface Area

75.342

Acid Dissociation Constant (pKa)

10.81

Base Dissociation Constant (pKb)

-3.00

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.82

S381-1138 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 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)

SH2 Library (10483 compounds)

Spiro Library (21655 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

SH2 PTB Focused Library (6188 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Endocrine
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S381-1138 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S381-1138?
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What is the minimum amount of S381-1138 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S381-1138
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S381-1138
  • 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 S381-1138 available by request