E616-1035 Screening compound: ethyl 4-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate

E616-1035 Screening compound: ethyl 4-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
E616-1035 Screening compound: ethyl 4-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E616-1035
ethyl 4-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-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

E616-1035

Molecular Formula

C21H30N2O5 (C21 H30 N2 O5)

Compound Name

ethyl 4-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate

IUPAC name

ethyl 4-{[2-(cyclohex-1-en-1-yl)ethyl]carbamoyl}-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate

SMILES

CCOC(N(CC1)CCC1(C(C(NCCC1=CCCCC1)=O)=C1C)OC1=O)=O

InChI

InChI=1S/C21H30N2O5/c1-3-27-20(26)23-13-10-21(11-14-23)17(15(2)19(25)28-21)18(24)22-12-9-16-7-5-4-6-8-16/h7H,3-6,8-14H2,1-2H3,(H,22,24)

InChI Key

SUJQREUWTMUGOC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14904713

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.452

Distribution Coefficient, logD

2.452

Water Solubility, LogSw

-2.62

Polar Surface Area

68.291

Acid Dissociation Constant (pKa)

13.71

Base Dissociation Constant (pKb)

-1.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

66.70

E616-1035 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with E616-1035 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E616-1035?
Check Price and Availability of E616-1035, 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 E616-1035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E616-1035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E616-1035
  • 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 E616-1035 available by request