S029-2178 Screening compound: {N}-({TERT}-BUTYL)-1'-[(1-ETHYL-1{H}-PYRAZOL-5-YL)CARBONYL]-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE

S029-2178 Screening compound: {N}-({TERT}-BUTYL)-1'-[(1-ETHYL-1{H}-PYRAZOL-5-YL)CARBONYL]-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE
S029-2178 Screening compound: {N}-({TERT}-BUTYL)-1'-[(1-ETHYL-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 S029-2178
{N}-({TERT}-BUTYL)-1'-[(1-ETHYL-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

S029-2178

Molecular Formula

C22H30N6O (C22 H30 N6 O)

Compound Name

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

IUPAC name

n/a

SMILES

CCn1nccc1C(N(CC1)CC11NCc(cccc2)c2N=C1NC(C)(C)C)=O

InChI

InChI=1S/C22H30N6O/c1-5-28-18(10-12-24-28)19(29)27-13-11-22(15-27)20(26-21(2,3)4)25-17-9-7-6-8-16(17)14-23-22/h6-10,12,23H,5,11,13-15H2,1-4H3,(H,25,26)/t22-/m0/s1

InChI Key

SBHBIOXLBPZHNI-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD29022010

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.082

Distribution Coefficient, logD

2.078

Water Solubility, LogSw

-2.68

Polar Surface Area

61.554

Acid Dissociation Constant (pKa)

15.49

Base Dissociation Constant (pKb)

5.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

12.00

S029-2178 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 S029-2178 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S029-2178?
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What is the minimum amount of S029-2178 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S029-2178
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S029-2178
  • 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 S029-2178 available by request