S994-0008 Screening compound: 8-[2-(4-methoxyphenyl)acetyl]octahydropyrazino[1,2-d][1,4]diazepin-1(2H)-one

S994-0008 Screening compound: 8-[2-(4-methoxyphenyl)acetyl]octahydropyrazino[1,2-d][1,4]diazepin-1(2H)-one
S994-0008 Screening compound: 8-[2-(4-methoxyphenyl)acetyl]octahydropyrazino[1,2-d][1,4]diazepin-1(2H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S994-0008
8-[2-(4-methoxyphenyl)acetyl]octahydropyrazino[1,2-d][1,4]diazepin-1(2H)-one

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

S994-0008

Molecular Formula

C17H23N3O3 (C17 H23 N3 O3)

Compound Name

8-[2-(4-methoxyphenyl)acetyl]octahydropyrazino[1,2-d][1,4]diazepin-1(2H)-one

IUPAC name

8-[2-(4-methoxyphenyl)acetyl]-decahydropyrazino[12-d][14]diazepin-1-one

SMILES

COc1ccc(CC(N(CC2)CCN(CCN3)C2C3=O)=O)cc1

InChI

InChI=1S/C17H23N3O3/c1-23-14-4-2-13(3-5-14)12-16(21)20-8-6-15-17(22)18-7-9-19(15)10-11-20/h2-5,15H,6-12H2,1H3,(H,18,22)

InChI Key

ZHFHQYFCFGOUSY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32232849

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

317.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.399

Distribution Coefficient, logD

0.293

Water Solubility, LogSw

-1.73

Polar Surface Area

52.473

Acid Dissociation Constant (pKa)

14.50

Base Dissociation Constant (pKb)

6.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.94

S994-0008 in Drug Discovery

Included in Screening Libraries

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S994-0008 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S994-0008?
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What is the minimum amount of S994-0008 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S994-0008
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S994-0008
  • 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 S994-0008 available by request