P563-1086 Screening compound: N~4~-(3-chloro-4-fluorobenzyl)-7-fluoro-5,5-dioxo-1,2,3,5-tetrahydro-5lambda~6~-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide

P563-1086 Screening compound: N~4~-(3-chloro-4-fluorobenzyl)-7-fluoro-5,5-dioxo-1,2,3,5-tetrahydro-5lambda~6~-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide
P563-1086 Screening compound: N~4~-(3-chloro-4-fluorobenzyl)-7-fluoro-5,5-dioxo-1,2,3,5-tetrahydro-5lambda~6~-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound P563-1086
N~4~-(3-chloro-4-fluorobenzyl)-7-fluoro-5,5-dioxo-1,2,3,5-tetrahydro-5lambda~6~-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide

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

P563-1086

Molecular Formula

C19H15ClF2N2O3S (C19 H15 ClF2 N2 O3 S)

Compound Name

N~4~-(3-chloro-4-fluorobenzyl)-7-fluoro-5,5-dioxo-1,2,3,5-tetrahydro-5lambda~6~-pyrrolo[2,1-c][1,4]benzothiazine-4-carboxamide

IUPAC name

N-[(3-chloro-4-fluorophenyl)methyl]-11-fluoro-88-dioxo-8lambda6-thia-2-azatricyclo[7.4.0.0^{26}]trideca-1(13)6911-tetraene-7-carboxamide

SMILES

O=C(C1=C(CCC2)N2c(ccc(F)c2)c2S1(=O)=O)NCc(cc1)cc(Cl)c1F

InChI

InChI=1S/C19H15ClF2N2O3S/c20-13-8-11(3-5-14(13)22)10-23-19(25)18-16-2-1-7-24(16)15-6-4-12(21)9-17(15)28(18,26)27/h3-6,8-9H,1-2,7,10H2,(H,23,25)

InChI Key

SVQTUBCCWLWZJF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27604454

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.86

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.203

Distribution Coefficient, logD

3.203

Water Solubility, LogSw

-3.61

Polar Surface Area

56.426

Acid Dissociation Constant (pKa)

10.55

Base Dissociation Constant (pKb)

-3.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

P563-1086 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 P563-1086 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P563-1086?
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What is the minimum amount of P563-1086 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P563-1086
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P563-1086
  • 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 P563-1086 available by request