S029-2183 Screening compound: {N}-({tert}-butyl)-1'-[(2-methylphenoxy)acetyl]-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine

S029-2183 Screening compound: {N}-({tert}-butyl)-1'-[(2-methylphenoxy)acetyl]-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine
S029-2183 Screening compound: {N}-({tert}-butyl)-1'-[(2-methylphenoxy)acetyl]-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S029-2183
{N}-({tert}-butyl)-1'-[(2-methylphenoxy)acetyl]-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

S029-2183

Molecular Formula

C25H32N4O2 (C25 H32 N4 O2)

Compound Name

{N}-({tert}-butyl)-1'-[(2-methylphenoxy)acetyl]-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine

IUPAC name

1-[2-(tert-butylamino)-45-dihydrospiro[14-benzodiazepine-33'-pyrrolidin]-1'-yl]-2-(2-methylphenoxy)ethan-1-one

SMILES

CC(C)(C)NC(C(CC1)(CN1C(COc1c(C)cccc1)=O)NC1)=Nc2c1cccc2

InChI

InChI=1S/C25H32N4O2/c1-18-9-5-8-12-21(18)31-16-22(30)29-14-13-25(17-29)23(28-24(2,3)4)27-20-11-7-6-10-19(20)15-26-25/h5-12,26H,13-17H2,1-4H3,(H,27,28)/t25-/m0/s1

InChI Key

IJTPAJSUXICMPC-VWLOTQADSA-N

MDL Number (MFCD)

MFCD29028544

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.430

Distribution Coefficient, logD

3.417

Water Solubility, LogSw

-3.64

Polar Surface Area

55.523

Acid Dissociation Constant (pKa)

15.49

Base Dissociation Constant (pKb)

5.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

44.00

S029-2183 in Drug Discovery

Included in Screening Libraries

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

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S029-2183 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S029-2183?
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What is the minimum amount of S029-2183 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S029-2183
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S029-2183
  • 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 S029-2183 available by request