S737-0013 Screening compound: 2-cyclopropyl-9-[2-(3-methoxyphenyl)acetyl]hexahydro-3lambda~6~-pyrazino[2,1-d][1,2,5]thiadiazepine-1,3,3(2H,7H)-trione

S737-0013 Screening compound: 2-cyclopropyl-9-[2-(3-methoxyphenyl)acetyl]hexahydro-3lambda~6~-pyrazino[2,1-d][1,2,5]thiadiazepine-1,3,3(2H,7H)-trione
S737-0013 Screening compound: 2-cyclopropyl-9-[2-(3-methoxyphenyl)acetyl]hexahydro-3lambda~6~-pyrazino[2,1-d][1,2,5]thiadiazepine-1,3,3(2H,7H)-trione alternative view

Chemical Structure Depiction of ChemDiv screening compound S737-0013
2-cyclopropyl-9-[2-(3-methoxyphenyl)acetyl]hexahydro-3lambda~6~-pyrazino[2,1-d][1,2,5]thiadiazepine-1,3,3(2H,7H)-trione

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

S737-0013

Molecular Formula

C19H25N3O5S (C19 H25 N3 O5 S)

Compound Name

2-cyclopropyl-9-[2-(3-methoxyphenyl)acetyl]hexahydro-3lambda~6~-pyrazino[2,1-d][1,2,5]thiadiazepine-1,3,3(2H,7H)-trione

IUPAC name

2-cyclopropyl-9-[2-(3-methoxyphenyl)acetyl]-octahydro-1H-3lambda6-pyrazino[21-d][125]thiadiazepine-133-trione

SMILES

COc1cccc(CC(N(CC2)CC(C(N3C4CC4)=O)N2CCS3(=O)=O)=O)c1

InChI

InChI=1S/C19H25N3O5S/c1-27-16-4-2-3-14(11-16)12-18(23)21-8-7-20-9-10-28(25,26)22(15-5-6-15)19(24)17(20)13-21/h2-4,11,15,17H,5-10,12-13H2,1H3/t17-/m1/s1

InChI Key

HNKMPYVSVPOJKG-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD31968163

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.49

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.534

Distribution Coefficient, logD

0.534

Water Solubility, LogSw

-2.08

Polar Surface Area

72.071

Acid Dissociation Constant (pKa)

17.94

Base Dissociation Constant (pKb)

3.01

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.90

S737-0013 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 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
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with S737-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S737-0013?
Check Price and Availability of S737-0013, 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 S737-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S737-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S737-0013
  • 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 S737-0013 available by request