K788-6776 Screening compound: 4-{[(2Z)-4-[(4-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}-N-{2-[ethyl(phenyl)amino]ethyl}benzamide

K788-6776 Screening compound: 4-{[(2Z)-4-[(4-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}-N-{2-[ethyl(phenyl)amino]ethyl}benzamide
K788-6776 Screening compound: 4-{[(2Z)-4-[(4-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}-N-{2-[ethyl(phenyl)amino]ethyl}benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-6776
4-{[(2Z)-4-[(4-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}-N-{2-[ethyl(phenyl)amino]ethyl}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

K788-6776

Molecular Formula

C33H30ClN3O3 (C33 H30 ClN3 O3)

Compound Name

4-{[(2Z)-4-[(4-chlorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene]methyl}-N-{2-[ethyl(phenyl)amino]ethyl}benzamide

IUPAC name

4-{[(2Z)-4-[(4-chlorophenyl)methyl]-3-oxo-34-dihydro-2H-14-benzoxazin-2-ylidene]methyl}-N-{2-[ethyl(phenyl)amino]ethyl}benzamide

SMILES

CCN(CCNC(c1ccc(/C=C2\Oc(cccc3)c3N(Cc(cc3)ccc3Cl)C2=O)cc1)=O)c1ccccc1

InChI

InChI=1S/C33H30ClN3O3/c1-2-36(28-8-4-3-5-9-28)21-20-35-32(38)26-16-12-24(13-17-26)22-31-33(39)37(23-25-14-18-27(34)19-15-25)29-10-6-7-11-30(29)40-31/h3-19,22H,2,20-21,23H2,1H3,(H,35,38)

InChI Key

JAQDKDOFENITIR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15106725

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

552.07

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.503

Distribution Coefficient, logD

6.502

Water Solubility, LogSw

-6.38

Polar Surface Area

50.277

Acid Dissociation Constant (pKa)

13.27

Base Dissociation Constant (pKb)

7.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.20

K788-6776 in Drug Discovery

Included in Screening Libraries

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with K788-6776 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-6776?
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What is the minimum amount of K788-6776 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-6776
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-6776
  • 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 K788-6776 available by request