S029-2137 Screening compound: N-(TERT-BUTYL)-1'-(CYCLOPENTYLCARBONYL)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE

S029-2137 Screening compound: N-(TERT-BUTYL)-1'-(CYCLOPENTYLCARBONYL)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE
S029-2137 Screening compound: N-(TERT-BUTYL)-1'-(CYCLOPENTYLCARBONYL)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE alternative view

Chemical Structure Depiction of ChemDiv screening compound S029-2137
N-(TERT-BUTYL)-1'-(CYCLOPENTYLCARBONYL)-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

S029-2137

Molecular Formula

C22H32N4O (C22 H32 N4 O)

Compound Name

N-(TERT-BUTYL)-1'-(CYCLOPENTYLCARBONYL)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE

IUPAC name

n/a

SMILES

CC(C)(C)NC(C(CC1)(CN1C(C1CCCC1)=O)NC1)=Nc2c1cccc2

InChI

InChI=1S/C22H32N4O/c1-21(2,3)25-20-22(23-14-17-10-6-7-11-18(17)24-20)12-13-26(15-22)19(27)16-8-4-5-9-16/h6-7,10-11,16,23H,4-5,8-9,12-15H2,1-3H3,(H,24,25)/t22-/m0/s1

InChI Key

DKFXNQKGTPYHTK-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD29022009

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

368.52

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.347

Distribution Coefficient, logD

3.332

Water Solubility, LogSw

-3.36

Polar Surface Area

49.023

Acid Dissociation Constant (pKa)

15.49

Base Dissociation Constant (pKb)

5.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

63.60

S029-2137 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Bromodomain Modulators Library (5801 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Antiviral
  • Infections
  • Immune system
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S029-2137 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S029-2137?
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What is the minimum amount of S029-2137 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S029-2137
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S029-2137
  • 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 S029-2137 available by request