D491-4225 Screening compound: 6-ethyl-N-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-oxo-4H-chromene-2-carboxamide

D491-4225 Screening compound: 6-ethyl-N-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-oxo-4H-chromene-2-carboxamide
D491-4225 Screening compound: 6-ethyl-N-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-oxo-4H-chromene-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D491-4225
6-ethyl-N-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-oxo-4H-chromene-2-carboxamide

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

D491-4225

Molecular Formula

C21H18N2O5 (C21 H18 N2 O5)

Compound Name

6-ethyl-N-(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-oxo-4H-chromene-2-carboxamide

IUPAC name

6-ethyl-N-(2-methyl-3-oxo-34-dihydro-2H-14-benzoxazin-6-yl)-4-oxo-4H-chromene-2-carboxamide

SMILES

CCc(cc1)cc2c1OC(C(Nc(cc1)cc(N3)c1OC(C)C3=O)=O)=CC2=O

InChI

InChI=1S/C21H18N2O5/c1-3-12-4-6-17-14(8-12)16(24)10-19(28-17)21(26)22-13-5-7-18-15(9-13)23-20(25)11(2)27-18/h4-11H,3H2,1-2H3,(H,22,26)(H,23,25)/t11-/m1/s1

InChI Key

KBXKGHIJYIDYIT-LLVKDONJSA-N

MDL Number (MFCD)

MFCD18076583

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

378.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.557

Distribution Coefficient, logD

3.554

Water Solubility, LogSw

-3.76

Polar Surface Area

77.757

Acid Dissociation Constant (pKa)

9.60

Base Dissociation Constant (pKb)

0.89

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

D491-4225 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 D491-4225 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D491-4225?
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What is the minimum amount of D491-4225 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D491-4225
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D491-4225
  • 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 D491-4225 available by request