E772-0221 Screening compound: N-[(3-fluorophenyl)methyl]-4-({2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]thiazin-1-yl}methyl)benzamide

E772-0221 Screening compound: N-[(3-fluorophenyl)methyl]-4-({2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]thiazin-1-yl}methyl)benzamide
E772-0221 Screening compound: N-[(3-fluorophenyl)methyl]-4-({2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]thiazin-1-yl}methyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E772-0221
N-[(3-fluorophenyl)methyl]-4-({2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]thiazin-1-yl}methyl)benzamide

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

E772-0221

Molecular Formula

C22H18FN3O2S (C22 H18 FN3 O2 S)

Compound Name

N-[(3-fluorophenyl)methyl]-4-({2-oxo-1H,2H,3H-pyrido[2,3-b][1,4]thiazin-1-yl}methyl)benzamide

IUPAC name

N-[(3-fluorophenyl)methyl]-4-({2-oxo-1H2H3H-pyrido[23-b][14]thiazin-1-yl}methyl)benzamide

SMILES

O=C(c1ccc(CN2c3cccnc3SCC2=O)cc1)NCc1cc(F)ccc1

InChI

InChI=1S/C22H18FN3O2S/c23-18-4-1-3-16(11-18)12-25-21(28)17-8-6-15(7-9-17)13-26-19-5-2-10-24-22(19)29-14-20(26)27/h1-11H,12-14H2,(H,25,28)

InChI Key

WCMYDGPIJYEUOU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14917415

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.162

Distribution Coefficient, logD

3.162

Water Solubility, LogSw

-3.48

Polar Surface Area

51.085

Acid Dissociation Constant (pKa)

11.60

Base Dissociation Constant (pKb)

3.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

E772-0221 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 E772-0221 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E772-0221?
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What is the minimum amount of E772-0221 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E772-0221
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E772-0221
  • 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 E772-0221 available by request