K788-4985 Screening compound: N-{3-[butyl(phenyl)amino]propyl}-2-[(2E)-2-[(3-fluorophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]acetamide

K788-4985 Screening compound: N-{3-[butyl(phenyl)amino]propyl}-2-[(2E)-2-[(3-fluorophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]acetamide
K788-4985 Screening compound: N-{3-[butyl(phenyl)amino]propyl}-2-[(2E)-2-[(3-fluorophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-4985
N-{3-[butyl(phenyl)amino]propyl}-2-[(2E)-2-[(3-fluorophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]acetamide

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

K788-4985

Molecular Formula

C30H32FN3O3 (C30 H32 FN3 O3)

Compound Name

N-{3-[butyl(phenyl)amino]propyl}-2-[(2E)-2-[(3-fluorophenyl)methylidene]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]acetamide

IUPAC name

N-{3-[butyl(phenyl)amino]propyl}-2-[(2E)-2-[(3-fluorophenyl)methylidene]-3-oxo-34-dihydro-2H-14-benzoxazin-4-yl]acetamide

SMILES

CCCCN(CCCNC(CN(c(cccc1)c1O/C1=C/c2cccc(F)c2)C1=O)=O)c1ccccc1

InChI

InChI=1S/C30H32FN3O3/c1-2-3-18-33(25-13-5-4-6-14-25)19-10-17-32-29(35)22-34-26-15-7-8-16-27(26)37-28(30(34)36)21-23-11-9-12-24(31)20-23/h4-9,11-16,20-21H,2-3,10,17-19,22H2,1H3,(H,32,35)

InChI Key

NPUKRRJTRWZYGW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15105365

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

501.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.482

Distribution Coefficient, logD

5.453

Water Solubility, LogSw

-5.34

Polar Surface Area

50.589

Acid Dissociation Constant (pKa)

15.21

Base Dissociation Constant (pKb)

8.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.70

K788-4985 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K788-4985 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-4985?
Check Price and Availability of K788-4985, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K788-4985 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-4985
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-4985
  • 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 K788-4985 available by request