S381-0095 Screening compound: 7-(2H-1,3-benzodioxole-5-carbonyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.5]decane-2,4-dione

S381-0095 Screening compound: 7-(2H-1,3-benzodioxole-5-carbonyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.5]decane-2,4-dione
S381-0095 Screening compound: 7-(2H-1,3-benzodioxole-5-carbonyl)-3-[(4-chlorophenyl)methyl]-1,3,7-triazaspiro[4.5]decane-2,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S381-0095
7-(2H-1,3-benzodioxole-5-carbonyl)-3-[(4-chlorophenyl)methyl]-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

S381-0095

Molecular Formula

C22H20ClN3O5 (C22 H20 ClN3 O5)

Compound Name

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

IUPAC name

7-(2H-13-benzodioxole-5-carbonyl)-3-[(4-chlorophenyl)methyl]-137-triazaspiro[4.5]decane-24-dione

SMILES

O=C(c(cc1)cc2c1OCO2)N(CCC1)CC1(C(N1Cc(cc2)ccc2Cl)=O)NC1=O

InChI

InChI=1S/C22H20ClN3O5/c23-16-5-2-14(3-6-16)11-26-20(28)22(24-21(26)29)8-1-9-25(12-22)19(27)15-4-7-17-18(10-15)31-13-30-17/h2-7,10H,1,8-9,11-13H2,(H,24,29)/t22-/m0/s1

InChI Key

CEFMIIVSUFCCHP-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD29033041

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.87

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

2.740

Distribution Coefficient, logD

2.740

Water Solubility, LogSw

-3.65

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

31.80

S381-0095 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 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)

New Agro Library (44492 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
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S381-0095 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S381-0095?
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What is the minimum amount of S381-0095 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S381-0095
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S381-0095
  • 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 S381-0095 available by request