S029-0409 Screening compound: {N}-BENZYL-1'-[(3-METHYL-1{H}-PYRAZOL-5-YL)CARBONYL]-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE

S029-0409 Screening compound: {N}-BENZYL-1'-[(3-METHYL-1{H}-PYRAZOL-5-YL)CARBONYL]-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE
S029-0409 Screening compound: {N}-BENZYL-1'-[(3-METHYL-1{H}-PYRAZOL-5-YL)CARBONYL]-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE alternative view

Chemical Structure Depiction of ChemDiv screening compound S029-0409
{N}-BENZYL-1'-[(3-METHYL-1{H}-PYRAZOL-5-YL)CARBONYL]-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

S029-0409

Molecular Formula

C24H26N6O (C24 H26 N6 O)

Compound Name

{N}-BENZYL-1'-[(3-METHYL-1{H}-PYRAZOL-5-YL)CARBONYL]-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE

IUPAC name

N-benzyl-1'-(3-methyl-1H-pyrazole-5-carbonyl)-45-dihydrospiro[14-benzodiazepine-33'-pyrrolidin]-2-amine

SMILES

Cc1n[nH]c(C(N(CC2)CC22NCc(cccc3)c3N=C2NCc2ccccc2)=O)c1

InChI

InChI=1S/C24H26N6O/c1-17-13-21(29-28-17)22(31)30-12-11-24(16-30)23(25-14-18-7-3-2-4-8-18)27-20-10-6-5-9-19(20)15-26-24/h2-10,13,26H,11-12,14-16H2,1H3,(H,25,27)(H,28,29)/t24-/m0/s1

InChI Key

AFIYAKCAJSOLCS-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD29028456

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.280

Distribution Coefficient, logD

2.276

Water Solubility, LogSw

-2.79

Polar Surface Area

71.937

Acid Dissociation Constant (pKa)

10.99

Base Dissociation Constant (pKb)

5.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.17

S029-0409 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antimitotic Tubulin Library (17355 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)

TLR-8 ligands Library (674 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Female
  • Skin
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
  • GPCR
  • Others
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S029-0409 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S029-0409?
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What is the minimum amount of S029-0409 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S029-0409
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S029-0409
  • 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 S029-0409 available by request