K788-6833 Screening compound: (2Z)-2-{[4-(4-benzylpiperazine-1-carbonyl)phenyl]methylidene}-4-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

K788-6833 Screening compound: (2Z)-2-{[4-(4-benzylpiperazine-1-carbonyl)phenyl]methylidene}-4-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
K788-6833 Screening compound: (2Z)-2-{[4-(4-benzylpiperazine-1-carbonyl)phenyl]methylidene}-4-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-6833
(2Z)-2-{[4-(4-benzylpiperazine-1-carbonyl)phenyl]methylidene}-4-[(4-chlorophenyl)methyl]-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

K788-6833

Molecular Formula

C34H30ClN3O3 (C34 H30 ClN3 O3)

Compound Name

(2Z)-2-{[4-(4-benzylpiperazine-1-carbonyl)phenyl]methylidene}-4-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

IUPAC name

(2Z)-2-{[4-(4-benzylpiperazine-1-carbonyl)phenyl]methylidene}-4-[(4-chlorophenyl)methyl]-34-dihydro-2H-14-benzoxazin-3-one

SMILES

O=C(c1ccc(/C=C2\Oc(cccc3)c3N(Cc(cc3)ccc3Cl)C2=O)cc1)N1CCN(Cc2ccccc2)CC1

InChI

InChI=1S/C34H30ClN3O3/c35-29-16-12-27(13-17-29)24-38-30-8-4-5-9-31(30)41-32(34(38)40)22-25-10-14-28(15-11-25)33(39)37-20-18-36(19-21-37)23-26-6-2-1-3-7-26/h1-17,22H,18-21,23-24H2

InChI Key

LBJHQDQVNBMOMK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15106769

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

564.08

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.838

Distribution Coefficient, logD

5.822

Water Solubility, LogSw

-6.24

Polar Surface Area

43.222

Acid Dissociation Constant (pKa)

26.48

Base Dissociation Constant (pKb)

5.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

K788-6833 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Glucocorticoid receptors Library (4806 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
  • Endocrine
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with K788-6833 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-6833?
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What is the minimum amount of K788-6833 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-6833
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-6833
  • 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 K788-6833 available by request