K788-8432 Screening compound: 1-(4-{[(2E)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzoyl)piperidine-4-carboxamide

K788-8432 Screening compound: 1-(4-{[(2E)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzoyl)piperidine-4-carboxamide
K788-8432 Screening compound: 1-(4-{[(2E)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzoyl)piperidine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-8432
1-(4-{[(2E)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzoyl)piperidine-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

K788-8432

Molecular Formula

C29H26FN3O3S (C29 H26 FN3 O3 S)

Compound Name

1-(4-{[(2E)-4-[(2-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-ylidene]methyl}benzoyl)piperidine-4-carboxamide

IUPAC name

1-(4-{[(2E)-4-[(2-fluorophenyl)methyl]-3-oxo-34-dihydro-2H-14-benzothiazin-2-ylidene]methyl}benzoyl)piperidine-4-carboxamide

SMILES

NC(C(CC1)CCN1C(c1ccc(/C=C2/Sc(cccc3)c3N(Cc(cccc3)c3F)C2=O)cc1)=O)=O

InChI

InChI=1S/C29H26FN3O3S/c30-23-6-2-1-5-22(23)18-33-24-7-3-4-8-25(24)37-26(29(33)36)17-19-9-11-21(12-10-19)28(35)32-15-13-20(14-16-32)27(31)34/h1-12,17,20H,13-16,18H2,(H2,31,34)

InChI Key

DHIQGKDEMPLMBD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15107780

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

515.61

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.077

Distribution Coefficient, logD

4.077

Water Solubility, LogSw

-4.37

Polar Surface Area

65.777

Acid Dissociation Constant (pKa)

14.92

Base Dissociation Constant (pKb)

4.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.70

K788-8432 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 K788-8432 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-8432?
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What is the minimum amount of K788-8432 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-8432
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-8432
  • 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 K788-8432 available by request