S993-1001 Screening compound: 2-benzyl-8-(4-fluorobenzenesulfonyl)-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione

S993-1001 Screening compound: 2-benzyl-8-(4-fluorobenzenesulfonyl)-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione
S993-1001 Screening compound: 2-benzyl-8-(4-fluorobenzenesulfonyl)-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S993-1001
2-benzyl-8-(4-fluorobenzenesulfonyl)-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione

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

S993-1001

Molecular Formula

C21H22FN3O4S (C21 H22 FN3 O4 S)

Compound Name

2-benzyl-8-(4-fluorobenzenesulfonyl)-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione

IUPAC name

2-benzyl-8-(4-fluorobenzenesulfonyl)-decahydropyrazino[12-d][14]diazepine-14-dione

SMILES

O=C(CN1Cc2ccccc2)N(CCN(CC2)S(c(cc3)ccc3F)(=O)=O)C2C1=O

InChI

InChI=1S/C21H22FN3O4S/c22-17-6-8-18(9-7-17)30(28,29)24-11-10-19-21(27)23(14-16-4-2-1-3-5-16)15-20(26)25(19)13-12-24/h1-9,19H,10-15H2/t19-/m1/s1

InChI Key

DXUHEMVUDUXROC-LJQANCHMSA-N

MDL Number (MFCD)

MFCD32232565

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.673

Distribution Coefficient, logD

1.673

Water Solubility, LogSw

-2.45

Polar Surface Area

65.153

Acid Dissociation Constant (pKa)

20.94

Base Dissociation Constant (pKb)

-2.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

S993-1001 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S993-1001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S993-1001?
Check Price and Availability of S993-1001, 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 S993-1001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S993-1001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S993-1001
  • 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 S993-1001 available by request