S889-1194 Screening compound: (1S,10R)-13-[(2,5-dimethoxyphenyl)sulfonyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.0~3,8~]trideca-3(8),4-dien-7-one

S889-1194 Screening compound: (1S,10R)-13-[(2,5-dimethoxyphenyl)sulfonyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.0~3,8~]trideca-3(8),4-dien-7-one
S889-1194 Screening compound: (1S,10R)-13-[(2,5-dimethoxyphenyl)sulfonyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.0~3,8~]trideca-3(8),4-dien-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S889-1194
(1S,10R)-13-[(2,5-dimethoxyphenyl)sulfonyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.0~3,8~]trideca-3(8),4-dien-7-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

S889-1194

Molecular Formula

C20H25N3O5S (C20 H25 N3 O5 S)

Compound Name

(1S,10R)-13-[(2,5-dimethoxyphenyl)sulfonyl]-5-ethyl-4,6,13-triazatricyclo[8.2.1.0~3,8~]trideca-3(8),4-dien-7-one

IUPAC name

(1S10R)-13-(25-dimethoxybenzenesulfonyl)-5-ethyl-4613-triazatricyclo[8.2.1.0^{38}]trideca-3(8)4-dien-7-one

SMILES

CCC(N1)=NC(C[C@H](CC[C@@H]2C3)N2S(c(cc(cc2)OC)c2OC)(=O)=O)=C3C1=O

InChI

InChI=1S/C20H25N3O5S/c1-4-19-21-16-10-13-6-5-12(9-15(16)20(24)22-19)23(13)29(25,26)18-11-14(27-2)7-8-17(18)28-3/h7-8,11-13H,4-6,9-10H2,1-3H3,(H,21,22,24)/t12-,13+/m1/s1

InChI Key

STEKBIVHETXEAD-OLZOCXBDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.5

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.254

Distribution Coefficient, logD

1.250

Water Solubility, LogSw

-2.51

Polar Surface Area

82.593

Acid Dissociation Constant (pKa)

9.50

Base Dissociation Constant (pKb)

-0.99

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

S889-1194 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S889-1194 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S889-1194?
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What is the minimum amount of S889-1194 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S889-1194
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S889-1194
  • 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 S889-1194 available by request