S029-0859 Screening compound: 1'-(1H-1,3-benzodiazole-5-carbonyl)-N-cyclopentyl-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine

S029-0859 Screening compound: 1'-(1H-1,3-benzodiazole-5-carbonyl)-N-cyclopentyl-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine
S029-0859 Screening compound: 1'-(1H-1,3-benzodiazole-5-carbonyl)-N-cyclopentyl-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S029-0859
1'-(1H-1,3-benzodiazole-5-carbonyl)-N-cyclopentyl-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

S029-0859

Molecular Formula

C25H28N6O (C25 H28 N6 O)

Compound Name

1'-(1H-1,3-benzodiazole-5-carbonyl)-N-cyclopentyl-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine

IUPAC name

1'-(1H-13-benzodiazole-5-carbonyl)-N-cyclopentyl-45-dihydrospiro[14-benzodiazepine-33'-pyrrolidin]-2-amine

SMILES

O=C(c(cc1)cc2c1[nH]cn2)N(CC1)CC11NCc(cccc2)c2N=C1NC1CCCC1

InChI

InChI=1S/C25H28N6O/c32-23(17-9-10-21-22(13-17)27-16-26-21)31-12-11-25(15-31)24(29-19-6-2-3-7-19)30-20-8-4-1-5-18(20)14-28-25/h1,4-5,8-10,13,16,19,28H,2-3,6-7,11-12,14-15H2,(H,26,27)(H,29,30)/t25-/m0/s1

InChI Key

SLHIQUGOJXIFRK-VWLOTQADSA-N

MDL Number (MFCD)

MFCD29031200

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.462

Distribution Coefficient, logD

2.401

Water Solubility, LogSw

-2.94

Polar Surface Area

69.991

Acid Dissociation Constant (pKa)

11.42

Base Dissociation Constant (pKb)

6.58

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

S029-0859 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)

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

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S029-0859 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S029-0859?
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What is the minimum amount of S029-0859 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S029-0859
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S029-0859
  • 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 S029-0859 available by request