S906-0370 Screening compound: 2-ethyl-7-[4-(thiophene-2-sulfonyl)piperazine-1-carbonyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one

S906-0370 Screening compound: 2-ethyl-7-[4-(thiophene-2-sulfonyl)piperazine-1-carbonyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one
S906-0370 Screening compound: 2-ethyl-7-[4-(thiophene-2-sulfonyl)piperazine-1-carbonyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S906-0370
2-ethyl-7-[4-(thiophene-2-sulfonyl)piperazine-1-carbonyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-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

S906-0370

Molecular Formula

C18H25N5O4S2 (C18 H25 N5 O4 S2)

Compound Name

2-ethyl-7-[4-(thiophene-2-sulfonyl)piperazine-1-carbonyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one

IUPAC name

2-ethyl-7-[4-(thiophene-2-sulfonyl)piperazine-1-carbonyl]-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-3-one

SMILES

CCN1N=C(CCC(CC2)C(N(CC3)CCN3S(c3cccs3)(=O)=O)=O)N2C1=O

InChI

InChI=1S/C18H25N5O4S2/c1-2-23-18(25)22-8-7-14(5-6-15(22)19-23)17(24)20-9-11-21(12-10-20)29(26,27)16-4-3-13-28-16/h3-4,13-14H,2,5-12H2,1H3/t14-/m0/s1

InChI Key

HHOSOAROEGANQA-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD31958104

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.146

Distribution Coefficient, logD

1.146

Water Solubility, LogSw

-2.25

Polar Surface Area

82.698

Acid Dissociation Constant (pKa)

21.25

Base Dissociation Constant (pKb)

3.85

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.11

S906-0370 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S906-0370 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S906-0370?
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What is the minimum amount of S906-0370 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S906-0370
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S906-0370
  • 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 S906-0370 available by request