S029-0281 Screening compound: 1'-(4-METHOXYBENZENESULFONYL)-N-(2-METHOXYETHYL)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE

S029-0281 Screening compound: 1'-(4-METHOXYBENZENESULFONYL)-N-(2-METHOXYETHYL)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE
S029-0281 Screening compound: 1'-(4-METHOXYBENZENESULFONYL)-N-(2-METHOXYETHYL)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE alternative view

Chemical Structure Depiction of ChemDiv screening compound S029-0281
1'-(4-METHOXYBENZENESULFONYL)-N-(2-METHOXYETHYL)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE

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

S029-0281

Molecular Formula

C22H28N4O4S (C22 H28 N4 O4 S)

Compound Name

1'-(4-METHOXYBENZENESULFONYL)-N-(2-METHOXYETHYL)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE

IUPAC name

n/a

SMILES

COCCNC(C(CC1)(CN1S(c(cc1)ccc1OC)(=O)=O)NC1)=Nc2c1cccc2

InChI

InChI=1S/C22H28N4O4S/c1-29-14-12-23-21-22(24-15-17-5-3-4-6-20(17)25-21)11-13-26(16-22)31(27,28)19-9-7-18(30-2)8-10-19/h3-10,24H,11-16H2,1-2H3,(H,23,25)/t22-/m0/s1

InChI Key

VQBFLHQRRWYCIB-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD29031599

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.119

Distribution Coefficient, logD

2.118

Water Solubility, LogSw

-2.67

Polar Surface Area

80.431

Acid Dissociation Constant (pKa)

14.33

Base Dissociation Constant (pKb)

4.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.90

S029-0281 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Bromodomain Modulators Library (5801 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S029-0281 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S029-0281?
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What is the minimum amount of S029-0281 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S029-0281
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S029-0281
  • 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 S029-0281 available by request