S029-0936 Screening compound: 1-[2-(CYCLOPENTYLAMINO)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-1'-YL]-2-(2-METHYLPHENOXY)ETHAN-1-ONE

S029-0936 Screening compound: 1-[2-(CYCLOPENTYLAMINO)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-1'-YL]-2-(2-METHYLPHENOXY)ETHAN-1-ONE
S029-0936 Screening compound: 1-[2-(CYCLOPENTYLAMINO)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-1'-YL]-2-(2-METHYLPHENOXY)ETHAN-1-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound S029-0936
1-[2-(CYCLOPENTYLAMINO)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-1'-YL]-2-(2-METHYLPHENOXY)ETHAN-1-ONE

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

S029-0936

Molecular Formula

C26H32N4O2 (C26 H32 N4 O2)

Compound Name

1-[2-(CYCLOPENTYLAMINO)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-1'-YL]-2-(2-METHYLPHENOXY)ETHAN-1-ONE

IUPAC name

n/a

SMILES

Cc(cccc1)c1OCC(N(CC1)CC11NCc(cccc2)c2N=C1NC1CCCC1)=O

InChI

InChI=1S/C26H32N4O2/c1-19-8-2-7-13-23(19)32-17-24(31)30-15-14-26(18-30)25(28-21-10-4-5-11-21)29-22-12-6-3-9-20(22)16-27-26/h2-3,6-9,12-13,21,27H,4-5,10-11,14-18H2,1H3,(H,28,29)/t26-/m0/s1

InChI Key

VNNYTROLFSDMNL-SANMLTNESA-N

MDL Number (MFCD)

MFCD29028500

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.57

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

3.574

Distribution Coefficient, logD

3.255

Water Solubility, LogSw

-3.80

Polar Surface Area

56.519

Acid Dissociation Constant (pKa)

16.56

Base Dissociation Constant (pKb)

7.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

46.20

S029-0936 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 S029-0936 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S029-0936?
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What is the minimum amount of S029-0936 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S029-0936
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S029-0936
  • 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 S029-0936 available by request