K788-1172 Screening compound: 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide

K788-1172 Screening compound: 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide
K788-1172 Screening compound: 2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-1172
2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide

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

K788-1172

Molecular Formula

C26H29ClN2O3 (C26 H29 ClN2 O3)

Compound Name

2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]-N-cyclopentylacetamide

IUPAC name

2-[(2E)-6-tert-butyl-2-[(4-chlorophenyl)methylidene]-3-oxo-34-dihydro-2H-14-benzoxazin-4-yl]-N-cyclopentylacetamide

SMILES

CC(C)(C)c(cc1)cc(N(CC(NC2CCCC2)=O)C2=O)c1O/C2=C/c(cc1)ccc1Cl

InChI

InChI=1S/C26H29ClN2O3/c1-26(2,3)18-10-13-22-21(15-18)29(16-24(30)28-20-6-4-5-7-20)25(31)23(32-22)14-17-8-11-19(27)12-9-17/h8-15,20H,4-7,16H2,1-3H3,(H,28,30)

InChI Key

PGDWTKLYDXVQSE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15102941

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.98

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.993

Distribution Coefficient, logD

5.993

Water Solubility, LogSw

-6.27

Polar Surface Area

47.596

Acid Dissociation Constant (pKa)

16.40

Base Dissociation Constant (pKb)

0.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.50

K788-1172 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 K788-1172 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-1172?
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What is the minimum amount of K788-1172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-1172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-1172
  • 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 K788-1172 available by request