S029-0126 Screening compound: 1'-(3-CHLOROBENZOYL)-N-(2-METHOXYETHYL)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE

S029-0126 Screening compound: 1'-(3-CHLOROBENZOYL)-N-(2-METHOXYETHYL)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE
S029-0126 Screening compound: 1'-(3-CHLOROBENZOYL)-N-(2-METHOXYETHYL)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE alternative view

Chemical Structure Depiction of ChemDiv screening compound S029-0126
1'-(3-CHLOROBENZOYL)-N-(2-METHOXYETHYL)-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

S029-0126

Molecular Formula

C22H25ClN4O2 (C22 H25 ClN4 O2)

Compound Name

1'-(3-CHLOROBENZOYL)-N-(2-METHOXYETHYL)-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE

IUPAC name

n/a

SMILES

COCCNC(C(CC1)(CN1C(c1cccc(Cl)c1)=O)NC1)=Nc2c1cccc2

InChI

InChI=1S/C22H25ClN4O2/c1-29-12-10-24-21-22(25-14-17-5-2-3-8-19(17)26-21)9-11-27(15-22)20(28)16-6-4-7-18(23)13-16/h2-8,13,25H,9-12,14-15H2,1H3,(H,24,26)/t22-/m0/s1

InChI Key

GPJROBPIKIXXHY-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD29028597

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.92

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

2.463

Distribution Coefficient, logD

2.459

Water Solubility, LogSw

-3.56

Polar Surface Area

57.825

Acid Dissociation Constant (pKa)

14.88

Base Dissociation Constant (pKb)

5.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

S029-0126 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Bromodomain Modulators Library (5801 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

TLR-8 ligands Library (674 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Female
  • Skin
  • Immune system
Targets:
  • Kinases
  • Others
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S029-0126 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S029-0126?
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What is the minimum amount of S029-0126 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S029-0126
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S029-0126
  • 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 S029-0126 available by request