SB16-0440 Screening compound: 1-[(5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl]-2-(3-chlorophenyl)-1-ethanone

SB16-0440 Screening compound: 1-[(5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl]-2-(3-chlorophenyl)-1-ethanone
SB16-0440 Screening compound: 1-[(5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl]-2-(3-chlorophenyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB16-0440
1-[(5aS,9aR)-1-(3-pyridylmethyl)octahydropyrido[4,3-e][1,4]oxazepin-7(5H)-yl]-2-(3-chlorophenyl)-1-ethanone

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

SB16-0440

Molecular Formula

C22H26ClN3O2 (C22 H26 ClN3 O2)

Compound Name

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

IUPAC name

1-[(5aS9aR)-1-[(pyridin-3-yl)methyl]-decahydropyrido[43-e][14]oxazepin-7-yl]-2-(3-chlorophenyl)ethan-1-one

SMILES

O=C(Cc1cccc(Cl)c1)N(CC1)C[C@@H]2[C@H]1N(Cc1cnccc1)CCOC2

InChI

InChI=1S/C22H26ClN3O2/c23-20-5-1-3-17(11-20)12-22(27)26-8-6-21-19(15-26)16-28-10-9-25(21)14-18-4-2-7-24-13-18/h1-5,7,11,13,19,21H,6,8-10,12,14-16H2/t19-,21+/m0/s1

InChI Key

AFGCEDHPJDVSSD-PZJWPPBQSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.92

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.363

Distribution Coefficient, logD

1.824

Water Solubility, LogSw

-2.89

Polar Surface Area

37.464

Acid Dissociation Constant (pKa)

17.82

Base Dissociation Constant (pKb)

7.79

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.46

SB16-0440 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with SB16-0440 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB16-0440?
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What is the minimum amount of SB16-0440 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB16-0440
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB16-0440
  • 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 SB16-0440 available by request