S029-0880 Screening compound: {N}-cyclopentyl-1'-(cyclopentylacetyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine

S029-0880 Screening compound: {N}-cyclopentyl-1'-(cyclopentylacetyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine
S029-0880 Screening compound: {N}-cyclopentyl-1'-(cyclopentylacetyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S029-0880
{N}-cyclopentyl-1'-(cyclopentylacetyl)-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

S029-0880

Molecular Formula

C24H34N4O (C24 H34 N4 O)

Compound Name

{N}-cyclopentyl-1'-(cyclopentylacetyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine

IUPAC name

2-cyclopentyl-1-[2-(cyclopentylamino)-45-dihydrospiro[14-benzodiazepine-33'-pyrrolidin]-1'-yl]ethan-1-one

SMILES

O=C(CC1CCCC1)N(CC1)CC11NCc(cccc2)c2N=C1NC1CCCC1

InChI

InChI=1S/C24H34N4O/c29-22(15-18-7-1-2-8-18)28-14-13-24(17-28)23(26-20-10-4-5-11-20)27-21-12-6-3-9-19(21)16-25-24/h3,6,9,12,18,20,25H,1-2,4-5,7-8,10-11,13-17H2,(H,26,27)/t24-/m0/s1

InChI Key

JVCNUXKXMKEYII-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD29028491

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.56

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.665

Distribution Coefficient, logD

3.364

Water Solubility, LogSw

-3.91

Polar Surface Area

49.492

Acid Dissociation Constant (pKa)

16.56

Base Dissociation Constant (pKb)

7.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.67

S029-0880 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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)

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
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Female
  • Skin
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
  • GPCR
  • Others
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S029-0880 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S029-0880?
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What is the minimum amount of S029-0880 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S029-0880
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S029-0880
  • 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 S029-0880 available by request