S029-2253 Screening compound: 2-({tert}-butylamino)-{N}-methyl-4,5-dihydro-1'{H}-spiro[1,4-benzodiazepine-3,3'-pyrrolidine]-1'-carboxamide

S029-2253 Screening compound: 2-({tert}-butylamino)-{N}-methyl-4,5-dihydro-1'{H}-spiro[1,4-benzodiazepine-3,3'-pyrrolidine]-1'-carboxamide
S029-2253 Screening compound: 2-({tert}-butylamino)-{N}-methyl-4,5-dihydro-1'{H}-spiro[1,4-benzodiazepine-3,3'-pyrrolidine]-1'-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S029-2253
2-({tert}-butylamino)-{N}-methyl-4,5-dihydro-1'{H}-spiro[1,4-benzodiazepine-3,3'-pyrrolidine]-1'-carboxamide

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

S029-2253

Molecular Formula

C18H27N5O (C18 H27 N5 O)

Compound Name

2-({tert}-butylamino)-{N}-methyl-4,5-dihydro-1'{H}-spiro[1,4-benzodiazepine-3,3'-pyrrolidine]-1'-carboxamide

IUPAC name

2-(tert-butylamino)-N-methyl-45-dihydrospiro[14-benzodiazepine-33'-pyrrolidine]-1'-carboxamide

SMILES

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

InChI

InChI=1S/C18H27N5O/c1-17(2,3)22-15-18(9-10-23(12-18)16(24)19-4)20-11-13-7-5-6-8-14(13)21-15/h5-8,20H,9-12H2,1-4H3,(H,19,24)(H,21,22)

InChI Key

UMJYBGJDQIWJIZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29032219

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

329.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.928

Distribution Coefficient, logD

1.580

Water Solubility, LogSw

-2.48

Polar Surface Area

59.030

Acid Dissociation Constant (pKa)

15.49

Base Dissociation Constant (pKb)

7.49

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.56

S029-2253 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Bromodomain Modulators Library (5801 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
  • Female
  • Skin
  • Immune system
  • Antiviral
  • Infections
  • 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 S029-2253 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S029-2253?
Check Price and Availability of S029-2253, 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 S029-2253 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S029-2253
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S029-2253
  • 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 S029-2253 available by request