S399-2052 Screening compound: 4-{3-oxo-2-phenyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]butanamide

S399-2052 Screening compound: 4-{3-oxo-2-phenyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]butanamide
S399-2052 Screening compound: 4-{3-oxo-2-phenyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S399-2052
4-{3-oxo-2-phenyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]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

S399-2052

Molecular Formula

C27H25N5O4 (C27 H25 N5 O4)

Compound Name

4-{3-oxo-2-phenyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]butanamide

IUPAC name

4-{3-oxo-2-phenyl-2H3H4H-pyrido[32-b][14]oxazin-4-yl}-N-[2-(5-phenyl-124-oxadiazol-3-yl)ethyl]butanamide

SMILES

O=C(CCCN1c2ncccc2OC(c2ccccc2)C1=O)NCCc1noc(-c2ccccc2)n1

InChI

InChI=1S/C27H25N5O4/c33-23(28-17-15-22-30-26(36-31-22)20-11-5-2-6-12-20)14-8-18-32-25-21(13-7-16-29-25)35-24(27(32)34)19-9-3-1-4-10-19/h1-7,9-13,16,24H,8,14-15,17-18H2,(H,28,33)/t24-/m0/s1

InChI Key

NFHRZPVZQGWECM-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD31993311

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

483.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.621

Distribution Coefficient, logD

2.621

Water Solubility, LogSw

-3.14

Polar Surface Area

90.043

Acid Dissociation Constant (pKa)

14.85

Base Dissociation Constant (pKb)

4.99

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.22

S399-2052 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic

References: we are preparing a list of scientific research reports with S399-2052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S399-2052?
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What is the minimum amount of S399-2052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S399-2052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S399-2052
  • 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 S399-2052 available by request