K788-6452 Screening compound: (2E)-2-[(2-bromophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

K788-6452 Screening compound: (2E)-2-[(2-bromophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
K788-6452 Screening compound: (2E)-2-[(2-bromophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-6452
(2E)-2-[(2-bromophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

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

K788-6452

Molecular Formula

C27H24BrN3O3 (C27 H24 BrN3 O3)

Compound Name

(2E)-2-[(2-bromophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC name

(2E)-2-[(2-bromophenyl)methylidene]-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-34-dihydro-2H-14-benzoxazin-3-one

SMILES

O=C(CN(c(cccc1)c1O/C1=C/c(cccc2)c2Br)C1=O)N(CC1)CCN1c1ccccc1

InChI

InChI=1S/C27H24BrN3O3/c28-22-11-5-4-8-20(22)18-25-27(33)31(23-12-6-7-13-24(23)34-25)19-26(32)30-16-14-29(15-17-30)21-9-2-1-3-10-21/h1-13,18H,14-17,19H2

InChI Key

RNWLGTUYUHKPJO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15106495

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

518.41

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.546

Distribution Coefficient, logD

4.546

Water Solubility, LogSw

-4.54

Polar Surface Area

42.686

Acid Dissociation Constant (pKa)

22.41

Base Dissociation Constant (pKb)

3.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

K788-6452 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 K788-6452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-6452?
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What is the minimum amount of K788-6452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-6452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-6452
  • 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 K788-6452 available by request