S737-0093 Screening compound: 2-cyclopropyl-9-[(6-methoxy-1H-indol-2-yl)carbonyl]hexahydro-3lambda~6~-pyrazino[2,1-d][1,2,5]thiadiazepine-1,3,3(2H,7H)-trione

S737-0093 Screening compound: 2-cyclopropyl-9-[(6-methoxy-1H-indol-2-yl)carbonyl]hexahydro-3lambda~6~-pyrazino[2,1-d][1,2,5]thiadiazepine-1,3,3(2H,7H)-trione
S737-0093 Screening compound: 2-cyclopropyl-9-[(6-methoxy-1H-indol-2-yl)carbonyl]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 S737-0093
2-cyclopropyl-9-[(6-methoxy-1H-indol-2-yl)carbonyl]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

S737-0093

Molecular Formula

C20H24N4O5S (C20 H24 N4 O5 S)

Compound Name

2-cyclopropyl-9-[(6-methoxy-1H-indol-2-yl)carbonyl]hexahydro-3lambda~6~-pyrazino[2,1-d][1,2,5]thiadiazepine-1,3,3(2H,7H)-trione

IUPAC name

2-cyclopropyl-9-(6-methoxy-1H-indole-2-carbonyl)-octahydro-1H-3lambda6-pyrazino[21-d][125]thiadiazepine-133-trione

SMILES

COc1cc([nH]c(C(N(CC2)CC(C(N3C4CC4)=O)N2CCS3(=O)=O)=O)c2)c2cc1

InChI

InChI=1S/C20H24N4O5S/c1-29-15-5-2-13-10-17(21-16(13)11-15)19(25)23-7-6-22-8-9-30(27,28)24(14-3-4-14)20(26)18(22)12-23/h2,5,10-11,14,18,21H,3-4,6-9,12H2,1H3/t18-/m1/s1

InChI Key

QYGYZBPIMMSJLF-GOSISDBHSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.5

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.163

Distribution Coefficient, logD

1.163

Water Solubility, LogSw

-2.73

Polar Surface Area

81.948

Acid Dissociation Constant (pKa)

14.93

Base Dissociation Constant (pKb)

2.72

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S737-0093 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

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

GPCR Targeted Library (31838 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)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S737-0093 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S737-0093?
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What is the minimum amount of S737-0093 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S737-0093
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S737-0093
  • 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 S737-0093 available by request