S029-0119 Screening compound: 1'-(5-chlorothiophene-2-carbonyl)-N-(2-methoxyethyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine

S029-0119 Screening compound: 1'-(5-chlorothiophene-2-carbonyl)-N-(2-methoxyethyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine
S029-0119 Screening compound: 1'-(5-chlorothiophene-2-carbonyl)-N-(2-methoxyethyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S029-0119
1'-(5-chlorothiophene-2-carbonyl)-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

S029-0119

Molecular Formula

C20H23ClN4O2S (C20 H23 ClN4 O2 S)

Compound Name

1'-(5-chlorothiophene-2-carbonyl)-N-(2-methoxyethyl)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-2-amine

IUPAC name

1'-(5-chlorothiophene-2-carbonyl)-N-(2-methoxyethyl)-45-dihydrospiro[14-benzodiazepine-33'-pyrrolidin]-2-amine

SMILES

COCCNC(C(CC1)(CN1C(c(s1)ccc1Cl)=O)NC1)=Nc2c1cccc2

InChI

InChI=1S/C20H23ClN4O2S/c1-27-11-9-22-19-20(23-12-14-4-2-3-5-15(14)24-19)8-10-25(13-20)18(26)16-6-7-17(21)28-16/h2-7,23H,8-13H2,1H3,(H,22,24)/t20-/m0/s1

InChI Key

ARYDUHITVQXKHT-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD29028596

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.95

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

2.768

Distribution Coefficient, logD

2.759

Water Solubility, LogSw

-3.44

Polar Surface Area

58.843

Acid Dissociation Constant (pKa)

14.88

Base Dissociation Constant (pKb)

5.71

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

S029-0119 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)

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

References: we are preparing a list of scientific research reports with S029-0119 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S029-0119?
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What is the minimum amount of S029-0119 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S029-0119
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S029-0119
  • 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 S029-0119 available by request