S029-0884 Screening compound: {N}-cyclopentyl-1'-(pyridin-2-ylcarbonyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine

S029-0884 Screening compound: {N}-cyclopentyl-1'-(pyridin-2-ylcarbonyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine
S029-0884 Screening compound: {N}-cyclopentyl-1'-(pyridin-2-ylcarbonyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S029-0884
{N}-cyclopentyl-1'-(pyridin-2-ylcarbonyl)-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

S029-0884

Molecular Formula

C23H27N5O (C23 H27 N5 O)

Compound Name

{N}-cyclopentyl-1'-(pyridin-2-ylcarbonyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine

IUPAC name

N-cyclopentyl-1'-(pyridine-2-carbonyl)-45-dihydrospiro[14-benzodiazepine-33'-pyrrolidin]-2-amine

SMILES

O=C(c1ncccc1)N(CC1)CC11NCc(cccc2)c2N=C1NC1CCCC1

InChI

InChI=1S/C23H27N5O/c29-21(20-11-5-6-13-24-20)28-14-12-23(16-28)22(26-18-8-2-3-9-18)27-19-10-4-1-7-17(19)15-25-23/h1,4-7,10-11,13,18,25H,2-3,8-9,12,14-16H2,(H,26,27)/t23-/m0/s1

InChI Key

IJZVPLNAYVZWEL-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD29028493

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.515

Distribution Coefficient, logD

2.391

Water Solubility, LogSw

-2.60

Polar Surface Area

58.509

Acid Dissociation Constant (pKa)

16.56

Base Dissociation Constant (pKb)

6.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.48

S029-0884 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)

SmartTM Library (51161 compounds)

Spiro Library (21655 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 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 S029-0884 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S029-0884?
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What is the minimum amount of S029-0884 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S029-0884
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S029-0884
  • 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 S029-0884 available by request