S993-0452 Screening compound: 2-[(3-fluorophenyl)methyl]-8-(3-methylpyridine-2-carbonyl)-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione

S993-0452 Screening compound: 2-[(3-fluorophenyl)methyl]-8-(3-methylpyridine-2-carbonyl)-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione
S993-0452 Screening compound: 2-[(3-fluorophenyl)methyl]-8-(3-methylpyridine-2-carbonyl)-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound S993-0452
2-[(3-fluorophenyl)methyl]-8-(3-methylpyridine-2-carbonyl)-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

S993-0452

Molecular Formula

C22H23FN4O3 (C22 H23 FN4 O3)

Compound Name

2-[(3-fluorophenyl)methyl]-8-(3-methylpyridine-2-carbonyl)-decahydropyrazino[1,2-d][1,4]diazepine-1,4-dione

IUPAC name

2-[(3-fluorophenyl)methyl]-8-(3-methylpyridine-2-carbonyl)-decahydropyrazino[12-d][14]diazepine-14-dione

SMILES

Cc1cccnc1C(N(CCC1C(N(Cc2cccc(F)c2)C2)=O)CCN1C2=O)=O

InChI

InChI=1S/C22H23FN4O3/c1-15-4-3-8-24-20(15)22(30)25-9-7-18-21(29)26(14-19(28)27(18)11-10-25)13-16-5-2-6-17(23)12-16/h2-6,8,12,18H,7,9-11,13-14H2,1H3/t18-/m0/s1

InChI Key

CHWKTQJMBBXOFS-SFHVURJKSA-N

MDL Number (MFCD)

MFCD32232690

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.089

Distribution Coefficient, logD

1.089

Water Solubility, LogSw

-1.63

Polar Surface Area

59.908

Acid Dissociation Constant (pKa)

20.94

Base Dissociation Constant (pKb)

2.19

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.36

S993-0452 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 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 S993-0452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S993-0452?
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What is the minimum amount of S993-0452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S993-0452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S993-0452
  • 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 S993-0452 available by request