SB16-0439 Screening compound: (5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl (2,4-difluorophenyl) sulfone

SB16-0439 Screening compound: (5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl (2,4-difluorophenyl) sulfone
SB16-0439 Screening compound: (5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl (2,4-difluorophenyl) sulfone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB16-0439
(5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl (2,4-difluorophenyl) sulfone

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

SB16-0439

Molecular Formula

C20H23F2N3O3S (C20 H23 F2 N3 O3 S)

Compound Name

(5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl (2,4-difluorophenyl) sulfone

IUPAC name

3-{[(5aS9aR)-7-(24-difluorobenzenesulfonyl)-decahydropyrido[43-e][14]oxazepin-1-yl]methyl}pyridine

SMILES

O=S(c(ccc(F)c1)c1F)(N(CC1)C[C@@H]2[C@H]1N(Cc1cnccc1)CCOC2)=O

InChI

InChI=1S/C20H23F2N3O3S/c21-17-3-4-20(18(22)10-17)29(26,27)25-7-5-19-16(13-25)14-28-9-8-24(19)12-15-2-1-6-23-11-15/h1-4,6,10-11,16,19H,5,7-9,12-14H2/t16-,19+/m0/s1

InChI Key

PPYGYTULQOFBKK-QFBILLFUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.619

Distribution Coefficient, logD

1.568

Water Solubility, LogSw

-1.79

Polar Surface Area

53.054

Acid Dissociation Constant (pKa)

24.81

Base Dissociation Constant (pKb)

6.49

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.00

SB16-0439 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 SB16-0439 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB16-0439?
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What is the minimum amount of SB16-0439 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB16-0439
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB16-0439
  • 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 SB16-0439 available by request