4184-0087 Screening compound: 3-(prop-2-en-1-yl)-2-(prop-2-yn-1-ylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one

4184-0087 Screening compound: 3-(prop-2-en-1-yl)-2-(prop-2-yn-1-ylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one
4184-0087 Screening compound: 3-(prop-2-en-1-yl)-2-(prop-2-yn-1-ylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4184-0087
3-(prop-2-en-1-yl)-2-(prop-2-yn-1-ylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one

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

4184-0087

Molecular Formula

C22H22N2OS (C22 H22 N2 OS)

Compound Name

3-(prop-2-en-1-yl)-2-(prop-2-yn-1-ylsulfanyl)-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4-one

IUPAC name

3-(prop-2-en-1-yl)-2-(prop-2-yn-1-ylsulfanyl)-46-dihydro-3H-spiro[benzo[h]quinazoline-51'-cyclopentan]-4-one

SMILES

C=CCN1C(SCC#C)=NC(c2c(CC34CCCC4)cccc2)=C3C1=O

InChI

InChI=1S/C22H22N2OS/c1-3-13-24-20(25)18-19(23-21(24)26-14-4-2)17-10-6-5-9-16(17)15-22(18)11-7-8-12-22/h2-3,5-6,9-10H,1,7-8,11-15H2

InChI Key

BOAPKFNIIOJHAK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01175055

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.495

Distribution Coefficient, logD

4.495

Water Solubility, LogSw

-4.56

Polar Surface Area

26.437

Acid Dissociation Constant (pKa)

22.99

Base Dissociation Constant (pKb)

2.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

4184-0087 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

?ysteine Targeted Covalent Library (39471 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 4184-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4184-0087?
Check Price and Availability of 4184-0087, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4184-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4184-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4184-0087
  • 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 4184-0087 available by request