D336-0451 Screening compound: 2-fluoro-N-(2-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide

D336-0451 Screening compound: 2-fluoro-N-(2-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide
D336-0451 Screening compound: 2-fluoro-N-(2-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D336-0451
2-fluoro-N-(2-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)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

D336-0451

Molecular Formula

C25H20FN3O2S2 (C25 H20 FN3 O2 S2)

Compound Name

2-fluoro-N-(2-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}-1,3-benzothiazol-6-yl)benzamide

IUPAC name

2-fluoro-N-(2-{[2-oxo-2-(1234-tetrahydroquinolin-1-yl)ethyl]sulfanyl}-13-benzothiazol-6-yl)benzamide

SMILES

O=C(CSc1nc(ccc(NC(c(cccc2)c2F)=O)c2)c2s1)N(CCC1)c2c1cccc2

InChI

InChI=1S/C25H20FN3O2S2/c26-19-9-3-2-8-18(19)24(31)27-17-11-12-20-22(14-17)33-25(28-20)32-15-23(30)29-13-5-7-16-6-1-4-10-21(16)29/h1-4,6,8-12,14H,5,7,13,15H2,(H,27,31)

InChI Key

WPBQBOVOGOFSGI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14819720

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.557

Distribution Coefficient, logD

5.551

Water Solubility, LogSw

-5.73

Polar Surface Area

47.197

Acid Dissociation Constant (pKa)

9.32

Base Dissociation Constant (pKb)

0.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

D336-0451 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D336-0451 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D336-0451?
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What is the minimum amount of D336-0451 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D336-0451
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D336-0451
  • 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 D336-0451 available by request