S029-0061 Screening compound: 1'-(5-chloro-2-fluorobenzoyl)-{N}-(2-methoxyethyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine

S029-0061 Screening compound: 1'-(5-chloro-2-fluorobenzoyl)-{N}-(2-methoxyethyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine
S029-0061 Screening compound: 1'-(5-chloro-2-fluorobenzoyl)-{N}-(2-methoxyethyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S029-0061
1'-(5-chloro-2-fluorobenzoyl)-{N}-(2-methoxyethyl)-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

S029-0061

Molecular Formula

C22H24ClFN4O2 (C22 H24 ClFN4 O2)

Compound Name

1'-(5-chloro-2-fluorobenzoyl)-{N}-(2-methoxyethyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine

IUPAC name

n/a

SMILES

COCCNC(C(CC1)(CN1C(c(cc(cc1)Cl)c1F)=O)NC1)=Nc2c1cccc2

InChI

InChI=1S/C22H24ClFN4O2/c1-30-11-9-25-21-22(26-13-15-4-2-3-5-19(15)27-21)8-10-28(14-22)20(29)17-12-16(23)6-7-18(17)24/h2-7,12,26H,8-11,13-14H2,1H3,(H,25,27)/t22-/m0/s1

InChI Key

SWUYSTZUBTVUPB-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD29028585

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.91

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.815

Distribution Coefficient, logD

2.811

Water Solubility, LogSw

-3.70

Polar Surface Area

57.825

Acid Dissociation Constant (pKa)

14.88

Base Dissociation Constant (pKb)

5.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.36

S029-0061 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 S029-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S029-0061?
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What is the minimum amount of S029-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S029-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S029-0061
  • 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 S029-0061 available by request