S993-1012 Screening compound: 2-benzyl-8-(4-chloro-2-methoxybenzoyl)-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione

S993-1012 Screening compound: 2-benzyl-8-(4-chloro-2-methoxybenzoyl)-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione
S993-1012 Screening compound: 2-benzyl-8-(4-chloro-2-methoxybenzoyl)-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S993-1012
2-benzyl-8-(4-chloro-2-methoxybenzoyl)-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

S993-1012

Molecular Formula

C23H24ClN3O4 (C23 H24 ClN3 O4)

Compound Name

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

IUPAC name

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

SMILES

COc(cc(cc1)Cl)c1C(N(CCC1C(N(Cc2ccccc2)C2)=O)CCN1C2=O)=O

InChI

InChI=1S/C23H24ClN3O4/c1-31-20-13-17(24)7-8-18(20)22(29)25-10-9-19-23(30)26(14-16-5-3-2-4-6-16)15-21(28)27(19)12-11-25/h2-8,13,19H,9-12,14-15H2,1H3/t19-/m1/s1

InChI Key

HSSSWLLQYRXDOB-LJQANCHMSA-N

MDL Number (MFCD)

MFCD32232610

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.91

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.339

Distribution Coefficient, logD

2.339

Water Solubility, LogSw

-3.28

Polar Surface Area

57.721

Acid Dissociation Constant (pKa)

20.94

Base Dissociation Constant (pKb)

-1.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.78

S993-1012 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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 S993-1012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S993-1012?
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What is the minimum amount of S993-1012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S993-1012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S993-1012
  • 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 S993-1012 available by request