G862-0050 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(5-methoxy-2-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-4-oxo-1,4-dihydropyridin-1-yl)acetamide

G862-0050 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(5-methoxy-2-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-4-oxo-1,4-dihydropyridin-1-yl)acetamide
G862-0050 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(5-methoxy-2-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-4-oxo-1,4-dihydropyridin-1-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G862-0050
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(5-methoxy-2-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-4-oxo-1,4-dihydropyridin-1-yl)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

G862-0050

Molecular Formula

C21H21N3O5S2 (C21 H21 N3 O5 S2)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-(5-methoxy-2-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-4-oxo-1,4-dihydropyridin-1-yl)acetamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-(5-methoxy-2-{[(4-methyl-13-thiazol-2-yl)sulfanyl]methyl}-4-oxo-14-dihydropyridin-1-yl)acetamide

SMILES

Cc1csc(SCC(N(CC(NCc(cc2)cc3c2OCO3)=O)C=C2OC)=CC2=O)n1

InChI

InChI=1S/C21H21N3O5S2/c1-13-10-30-21(23-13)31-11-15-6-16(25)19(27-2)8-24(15)9-20(26)22-7-14-3-4-17-18(5-14)29-12-28-17/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,22,26)

InChI Key

NRWZXDWNNYAUBB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08341374

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.416

Distribution Coefficient, logD

2.416

Water Solubility, LogSw

-2.87

Polar Surface Area

73.834

Acid Dissociation Constant (pKa)

14.55

Base Dissociation Constant (pKb)

2.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

G862-0050 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 G862-0050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G862-0050?
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What is the minimum amount of G862-0050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G862-0050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G862-0050
  • 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 G862-0050 available by request