S029-0913 Screening compound: {N}-CYCLOPENTYL-1'-[3-(3,5-DIMETHYL-1{H}-PYRAZOL-1-YL)PROPANOYL]-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE

S029-0913 Screening compound: {N}-CYCLOPENTYL-1'-[3-(3,5-DIMETHYL-1{H}-PYRAZOL-1-YL)PROPANOYL]-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE
S029-0913 Screening compound: {N}-CYCLOPENTYL-1'-[3-(3,5-DIMETHYL-1{H}-PYRAZOL-1-YL)PROPANOYL]-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE alternative view

Chemical Structure Depiction of ChemDiv screening compound S029-0913
{N}-CYCLOPENTYL-1'-[3-(3,5-DIMETHYL-1{H}-PYRAZOL-1-YL)PROPANOYL]-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

S029-0913

Molecular Formula

C25H34N6O (C25 H34 N6 O)

Compound Name

{N}-CYCLOPENTYL-1'-[3-(3,5-DIMETHYL-1{H}-PYRAZOL-1-YL)PROPANOYL]-4,5-DIHYDROSPIRO[1,4-BENZODIAZEPINE-3,3'-PYRROLIDIN]-2-AMINE

IUPAC name

n/a

SMILES

Cc1cc(C)nn1CCC(N(CC1)CC11NCc(cccc2)c2N=C1NC1CCCC1)=O

InChI

InChI=1S/C25H34N6O/c1-18-15-19(2)31(29-18)13-11-23(32)30-14-12-25(17-30)24(27-21-8-4-5-9-21)28-22-10-6-3-7-20(22)16-26-25/h3,6-7,10,15,21,26H,4-5,8-9,11-14,16-17H2,1-2H3,(H,27,28)/t25-/m0/s1

InChI Key

VDQHTEFZBYNRSA-VWLOTQADSA-N

MDL Number (MFCD)

MFCD29028495

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.913

Distribution Coefficient, logD

1.612

Water Solubility, LogSw

-2.51

Polar Surface Area

62.919

Acid Dissociation Constant (pKa)

16.56

Base Dissociation Constant (pKb)

7.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.00

S029-0913 in Drug Discovery

Included in Screening Libraries

Bromodomain Modulators Library (5801 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Spiro Library (21655 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with S029-0913 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S029-0913?
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What is the minimum amount of S029-0913 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S029-0913
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S029-0913
  • 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 S029-0913 available by request