S555-0203 Screening compound: 4-(5-methylthiophene-2-carbonyl)-7-(pyrrolidin-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

S555-0203 Screening compound: 4-(5-methylthiophene-2-carbonyl)-7-(pyrrolidin-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
S555-0203 Screening compound: 4-(5-methylthiophene-2-carbonyl)-7-(pyrrolidin-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound S555-0203
4-(5-methylthiophene-2-carbonyl)-7-(pyrrolidin-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

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

S555-0203

Molecular Formula

C19H22N2O2S (C19 H22 N2 O2 S)

Compound Name

4-(5-methylthiophene-2-carbonyl)-7-(pyrrolidin-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

IUPAC name

4-(5-methylthiophene-2-carbonyl)-7-(pyrrolidin-1-yl)-2345-tetrahydro-14-benzoxazepine

SMILES

Cc1ccc(C(N2Cc(cc(cc3)N4CCCC4)c3OCC2)=O)s1

InChI

InChI=1S/C19H22N2O2S/c1-14-4-7-18(24-14)19(22)21-10-11-23-17-6-5-16(12-15(17)13-21)20-8-2-3-9-20/h4-7,12H,2-3,8-11,13H2,1H3

InChI Key

HCFOJAXZDSAMFA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31989580

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.46

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.154

Distribution Coefficient, logD

4.154

Water Solubility, LogSw

-4.18

Polar Surface Area

29.668

Acid Dissociation Constant (pKa)

27.06

Base Dissociation Constant (pKb)

4.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.10

S555-0203 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 S555-0203 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S555-0203?
Check Price and Availability of S555-0203, 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 S555-0203 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S555-0203
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S555-0203
  • 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 S555-0203 available by request