S029-2022 Screening compound: N-tert-butyl-1'-(pyridine-4-carbonyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine

S029-2022 Screening compound: N-tert-butyl-1'-(pyridine-4-carbonyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine
S029-2022 Screening compound: N-tert-butyl-1'-(pyridine-4-carbonyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S029-2022
N-tert-butyl-1'-(pyridine-4-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

S029-2022

Molecular Formula

C22H27N5O (C22 H27 N5 O)

Compound Name

N-tert-butyl-1'-(pyridine-4-carbonyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine

IUPAC name

N-tert-butyl-1'-(pyridine-4-carbonyl)-45-dihydrospiro[14-benzodiazepine-33'-pyrrolidin]-2-amine

SMILES

CC(C)(C)NC(C(CC1)(CN1C(c1ccncc1)=O)NC1)=Nc2c1cccc2

InChI

InChI=1S/C22H27N5O/c1-21(2,3)26-20-22(24-14-17-6-4-5-7-18(17)25-20)10-13-27(15-22)19(28)16-8-11-23-12-9-16/h4-9,11-12,24H,10,13-15H2,1-3H3,(H,25,26)

InChI Key

BCJSWMNIJKLADF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29032028

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.49

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

1.894

Distribution Coefficient, logD

1.891

Water Solubility, LogSw

-2.10

Polar Surface Area

57.893

Acid Dissociation Constant (pKa)

15.49

Base Dissociation Constant (pKb)

5.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.91

S029-2022 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)

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
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 S029-2022 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S029-2022?
Check Price and Availability of S029-2022, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S029-2022 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S029-2022
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S029-2022
  • 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 S029-2022 available by request