SB16-0382 Screening compound: (5aS,9aR)-1-benzyl-7-[(3,5-dimethyl-4-isoxazolyl)methyl]decahydropyrido[4,3-e][1,4]oxazepine

SB16-0382 Screening compound: (5aS,9aR)-1-benzyl-7-[(3,5-dimethyl-4-isoxazolyl)methyl]decahydropyrido[4,3-e][1,4]oxazepine
SB16-0382 Screening compound: (5aS,9aR)-1-benzyl-7-[(3,5-dimethyl-4-isoxazolyl)methyl]decahydropyrido[4,3-e][1,4]oxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound SB16-0382
(5aS,9aR)-1-benzyl-7-[(3,5-dimethyl-4-isoxazolyl)methyl]decahydropyrido[4,3-e][1,4]oxazepine

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

SB16-0382

Molecular Formula

C21H29N3O2 (C21 H29 N3 O2)

Compound Name

(5aS,9aR)-1-benzyl-7-[(3,5-dimethyl-4-isoxazolyl)methyl]decahydropyrido[4,3-e][1,4]oxazepine

IUPAC name

4-{[(5aS9aR)-1-benzyl-decahydropyrido[43-e][14]oxazepin-7-yl]methyl}-35-dimethyl-12-oxazole

SMILES

Cc1noc(C)c1CN(CC1)C[C@@H]2[C@H]1N(Cc1ccccc1)CCOC2

InChI

InChI=1S/C21H29N3O2/c1-16-20(17(2)26-22-16)14-23-9-8-21-19(13-23)15-25-11-10-24(21)12-18-6-4-3-5-7-18/h3-7,19,21H,8-15H2,1-2H3/t19-,21+/m0/s1

InChI Key

OFYOHKAXGAKLFO-PZJWPPBQSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.306

Distribution Coefficient, logD

0.564

Water Solubility, LogSw

-2.36

Polar Surface Area

37.596

Acid Dissociation Constant (pKa)

24.52

Base Dissociation Constant (pKb)

9.13

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.14

SB16-0382 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with SB16-0382 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB16-0382?
Check Price and Availability of SB16-0382, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of SB16-0382 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB16-0382
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB16-0382
  • 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 SB16-0382 available by request