S993-0381 Screening compound: 2-benzyl-N-(3-methylbutyl)-1,4-dioxo-decahydropyrazino[1,2-d][1,4]diazepine-8-carboxamide

S993-0381 Screening compound: 2-benzyl-N-(3-methylbutyl)-1,4-dioxo-decahydropyrazino[1,2-d][1,4]diazepine-8-carboxamide
S993-0381 Screening compound: 2-benzyl-N-(3-methylbutyl)-1,4-dioxo-decahydropyrazino[1,2-d][1,4]diazepine-8-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S993-0381
2-benzyl-N-(3-methylbutyl)-1,4-dioxo-decahydropyrazino[1,2-d][1,4]diazepine-8-carboxamide

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

S993-0381

Molecular Formula

C21H30N4O3 (C21 H30 N4 O3)

Compound Name

2-benzyl-N-(3-methylbutyl)-1,4-dioxo-decahydropyrazino[1,2-d][1,4]diazepine-8-carboxamide

IUPAC name

2-benzyl-N-(3-methylbutyl)-14-dioxo-decahydropyrazino[12-d][14]diazepine-8-carboxamide

SMILES

CC(C)CCNC(N(CCC1C(N(Cc2ccccc2)C2)=O)CCN1C2=O)=O

InChI

InChI=1S/C21H30N4O3/c1-16(2)8-10-22-21(28)23-11-9-18-20(27)24(14-17-6-4-3-5-7-17)15-19(26)25(18)13-12-23/h3-7,16,18H,8-15H2,1-2H3,(H,22,28)/t18-/m0/s1

InChI Key

FKHMXNGIAFFCDC-SFHVURJKSA-N

MDL Number (MFCD)

MFCD32233080

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

386.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.841

Distribution Coefficient, logD

1.841

Water Solubility, LogSw

-2.23

Polar Surface Area

60.346

Acid Dissociation Constant (pKa)

15.70

Base Dissociation Constant (pKb)

2.65

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.14

S993-0381 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

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

Structure:
  • 3D
  • Mimetics
  • Mimetics
  • Mimetics
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S993-0381 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S993-0381?
Check Price and Availability of S993-0381, 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 S993-0381 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S993-0381
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S993-0381
  • 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 S993-0381 available by request