8013-0550 Screening compound: ethyl 5-cyano-4-oxo-2-{[(phenylcarbamoyl)methyl]sulfanyl}-3-azaspiro[5.5]undec-1-ene-1-carboxylate

8013-0550 Screening compound: ethyl 5-cyano-4-oxo-2-{[(phenylcarbamoyl)methyl]sulfanyl}-3-azaspiro[5.5]undec-1-ene-1-carboxylate
8013-0550 Screening compound: ethyl 5-cyano-4-oxo-2-{[(phenylcarbamoyl)methyl]sulfanyl}-3-azaspiro[5.5]undec-1-ene-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0550
ethyl 5-cyano-4-oxo-2-{[(phenylcarbamoyl)methyl]sulfanyl}-3-azaspiro[5.5]undec-1-ene-1-carboxylate

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

8013-0550

Molecular Formula

C22H25N3O4S (C22 H25 N3 O4 S)

Compound Name

ethyl 5-cyano-4-oxo-2-{[(phenylcarbamoyl)methyl]sulfanyl}-3-azaspiro[5.5]undec-1-ene-1-carboxylate

IUPAC name

ethyl 5-cyano-4-oxo-2-{[(phenylcarbamoyl)methyl]sulfanyl}-3-azaspiro[5.5]undec-1-ene-1-carboxylate

SMILES

CCOC(C(C1(CCCCC1)C(C(N1)=O)C#N)=C1SCC(Nc1ccccc1)=O)=O

InChI

InChI=1S/C22H25N3O4S/c1-2-29-21(28)18-20(30-14-17(26)24-15-9-5-3-6-10-15)25-19(27)16(13-23)22(18)11-7-4-8-12-22/h3,5-6,9-10,16H,2,4,7-8,11-12,14H2,1H3,(H,24,26)(H,25,27)/t16-/m0/s1

InChI Key

LMWCHQPPXJFJOQ-INIZCTEOSA-N

MDL Number (MFCD)

MFCD03408595

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.005

Distribution Coefficient, logD

2.758

Water Solubility, LogSw

-3.33

Polar Surface Area

85.068

Acid Dissociation Constant (pKa)

7.52

Base Dissociation Constant (pKb)

-0.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.46

8013-0550 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS targets activity set (6557 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 8013-0550 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0550?
Check Price and Availability of 8013-0550, 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 8013-0550 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0550
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0550
  • 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 8013-0550 available by request