E521-1397 Screening compound: 4-{3-oxo-2-phenyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-{[4-(propan-2-yloxy)phenyl]methyl}butanamide

E521-1397 Screening compound: 4-{3-oxo-2-phenyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-{[4-(propan-2-yloxy)phenyl]methyl}butanamide
E521-1397 Screening compound: 4-{3-oxo-2-phenyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-{[4-(propan-2-yloxy)phenyl]methyl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E521-1397
4-{3-oxo-2-phenyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-{[4-(propan-2-yloxy)phenyl]methyl}butanamide

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

E521-1397

Molecular Formula

C27H29N3O4 (C27 H29 N3 O4)

Compound Name

4-{3-oxo-2-phenyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-{[4-(propan-2-yloxy)phenyl]methyl}butanamide

IUPAC name

4-{3-oxo-2-phenyl-2H3H4H-pyrido[32-b][14]oxazin-4-yl}-N-{[4-(propan-2-yloxy)phenyl]methyl}butanamide

SMILES

CC(C)Oc1ccc(CNC(CCCN2c3ncccc3OC(c3ccccc3)C2=O)=O)cc1

InChI

InChI=1S/C27H29N3O4/c1-19(2)33-22-14-12-20(13-15-22)18-29-24(31)11-7-17-30-26-23(10-6-16-28-26)34-25(27(30)32)21-8-4-3-5-9-21/h3-6,8-10,12-16,19,25H,7,11,17-18H2,1-2H3,(H,29,31)/t25-/m0/s1

InChI Key

KNZTYPPAVSCMEO-VWLOTQADSA-N

MDL Number (MFCD)

MFCD14894448

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.418

Distribution Coefficient, logD

3.418

Water Solubility, LogSw

-3.58

Polar Surface Area

64.336

Acid Dissociation Constant (pKa)

14.02

Base Dissociation Constant (pKb)

-0.46

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.60

E521-1397 in Drug Discovery

Included in Screening Libraries

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

CNS targets activity set (6557 compounds)

Dark Chemical Matter Library (18430 compounds)

Human GPCR Annotated Library (5539 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with E521-1397 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E521-1397?
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What is the minimum amount of E521-1397 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E521-1397
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E521-1397
  • 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 E521-1397 available by request