8002-7105 Screening compound: ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate

8002-7105 Screening compound: ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate
8002-7105 Screening compound: ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8002-7105
ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate

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

8002-7105

Molecular Formula

C18H22N2O3S (C18 H22 N2 O3 S)

Compound Name

ethyl 4-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-3-oxobutanoate

IUPAC name

ethyl 4-({3-cyano-5H6H7H8H9H10H-cycloocta[b]pyridin-2-yl}sulfanyl)-3-oxobutanoate

SMILES

CCOC(CC(CSc1nc(CCCCCC2)c2cc1C#N)=O)=O

InChI

InChI=1S/C18H22N2O3S/c1-2-23-17(22)10-15(21)12-24-18-14(11-19)9-13-7-5-3-4-6-8-16(13)20-18/h9H,2-8,10,12H2,1H3

InChI Key

URHPJRCWCJINNC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00742454

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.699

Distribution Coefficient, logD

3.699

Water Solubility, LogSw

-3.72

Polar Surface Area

60.708

Acid Dissociation Constant (pKa)

11.13

Base Dissociation Constant (pKb)

-0.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.56

8002-7105 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Integrin Receptors Targeted library (1715 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
  • Nervous system
Targets:
  • Others
  • Ion Channels

References: we are preparing a list of scientific research reports with 8002-7105 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8002-7105?
Check Price and Availability of 8002-7105, 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 8002-7105 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8002-7105
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8002-7105
  • 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 8002-7105 available by request