5183-0213 Screening compound: 2-({3-cyano-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl}sulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

5183-0213 Screening compound: 2-({3-cyano-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl}sulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
5183-0213 Screening compound: 2-({3-cyano-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl}sulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5183-0213
2-({3-cyano-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl}sulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

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

5183-0213

Molecular Formula

C24H29N3O3S (C24 H29 N3 O3 S)

Compound Name

2-({3-cyano-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl}sulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

IUPAC name

2-({3-cyano-5H6H7H8H9H10H-cycloocta[b]pyridin-2-yl}sulfanyl)-N-[2-(34-dimethoxyphenyl)ethyl]acetamide

SMILES

COc(ccc(CCNC(CSc1nc(CCCCCC2)c2cc1C#N)=O)c1)c1OC

InChI

InChI=1S/C24H29N3O3S/c1-29-21-10-9-17(13-22(21)30-2)11-12-26-23(28)16-31-24-19(15-25)14-18-7-5-3-4-6-8-20(18)27-24/h9-10,13-14H,3-8,11-12,16H2,1-2H3,(H,26,28)

InChI Key

UEOQBQWSJYRJNX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03235931

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.874

Distribution Coefficient, logD

3.874

Water Solubility, LogSw

-3.86

Polar Surface Area

67.097

Acid Dissociation Constant (pKa)

14.61

Base Dissociation Constant (pKb)

0.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.80

5183-0213 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5183-0213 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5183-0213?
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What is the minimum amount of 5183-0213 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5183-0213
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5183-0213
  • 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 5183-0213 available by request