S232-1954 Screening compound: 4-({1-[(pyridin-3-yl)methyl]-decahydropyrido[3,4-e][1,4]oxazepin-8-yl}sulfonyl)-2,1,3-benzothiadiazole

S232-1954 Screening compound: 4-({1-[(pyridin-3-yl)methyl]-decahydropyrido[3,4-e][1,4]oxazepin-8-yl}sulfonyl)-2,1,3-benzothiadiazole
S232-1954 Screening compound: 4-({1-[(pyridin-3-yl)methyl]-decahydropyrido[3,4-e][1,4]oxazepin-8-yl}sulfonyl)-2,1,3-benzothiadiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S232-1954
4-({1-[(pyridin-3-yl)methyl]-decahydropyrido[3,4-e][1,4]oxazepin-8-yl}sulfonyl)-2,1,3-benzothiadiazole

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

S232-1954

Molecular Formula

C20H23N5O3S2 (C20 H23 N5 O3 S2)

Compound Name

4-({1-[(pyridin-3-yl)methyl]-decahydropyrido[3,4-e][1,4]oxazepin-8-yl}sulfonyl)-2,1,3-benzothiadiazole

IUPAC name

4-{[(5aS9aS)-1-[(pyridin-3-yl)methyl]-decahydropyrido[34-e][14]oxazepin-8-yl]sulfonyl}-213-benzothiadiazole

SMILES

O=S(c1cccc2nsnc12)(N1C[C@@H]2N(Cc3cnccc3)CCOC[C@@H]2CC1)=O

InChI

InChI=1S/C20H23N5O3S2/c26-30(27,19-5-1-4-17-20(19)23-29-22-17)25-8-6-16-14-28-10-9-24(18(16)13-25)12-15-3-2-7-21-11-15/h1-5,7,11,16,18H,6,8-10,12-14H2/t16-,18+/m1/s1

InChI Key

OAPMCPNAOXFAIA-AEFFLSMTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.580

Distribution Coefficient, logD

1.579

Water Solubility, LogSw

-1.63

Polar Surface Area

74.007

Acid Dissociation Constant (pKa)

25.45

Base Dissociation Constant (pKb)

4.61

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.00

S232-1954 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S232-1954 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S232-1954?
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What is the minimum amount of S232-1954 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S232-1954
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S232-1954
  • 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 S232-1954 available by request