8012-8296 Screening compound: ethyl 4-amino-5-cyano-2-thioxo-3-azaspiro[5.5]undec-4-ene-1-carboxylate

8012-8296 Screening compound: ethyl 4-amino-5-cyano-2-thioxo-3-azaspiro[5.5]undec-4-ene-1-carboxylate
8012-8296 Screening compound: ethyl 4-amino-5-cyano-2-thioxo-3-azaspiro[5.5]undec-4-ene-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-8296
ethyl 4-amino-5-cyano-2-thioxo-3-azaspiro[5.5]undec-4-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

8012-8296

Molecular Formula

C14H19N3O2S (C14 H19 N3 O2 S)

Compound Name

ethyl 4-amino-5-cyano-2-thioxo-3-azaspiro[5.5]undec-4-ene-1-carboxylate

IUPAC name

ethyl 4-amino-5-cyano-2-sulfanylidene-3-azaspiro[5.5]undec-4-ene-1-carboxylate

SMILES

CCOC(C(C1(CCCCC1)C(C#N)=C(N)N1)C1=S)=O

InChI

InChI=1S/C14H19N3O2S/c1-2-19-13(18)10-12(20)17-11(16)9(8-15)14(10)6-4-3-5-7-14/h10H,2-7,16H2,1H3,(H,17,20)/t10-/m1/s1

InChI Key

HNNBLTFWBWTBNH-SNVBAGLBSA-N

MDL Number (MFCD)

MFCD03058433

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

293.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.623

Distribution Coefficient, logD

1.346

Water Solubility, LogSw

-2.36

Polar Surface Area

71.089

Acid Dissociation Constant (pKa)

7.45

Base Dissociation Constant (pKb)

1.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

64.29

8012-8296 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Proteases
  • Kinases

References: we are preparing a list of scientific research reports with 8012-8296 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-8296?
Check Price and Availability of 8012-8296, 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 8012-8296 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-8296
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-8296
  • 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 8012-8296 available by request