S555-0194 Screening compound: 4-(3-methylbenzoyl)-7-(pyrrolidin-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

S555-0194 Screening compound: 4-(3-methylbenzoyl)-7-(pyrrolidin-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
S555-0194 Screening compound: 4-(3-methylbenzoyl)-7-(pyrrolidin-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound S555-0194
4-(3-methylbenzoyl)-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

S555-0194

Molecular Formula

C21H24N2O2 (C21 H24 N2 O2)

Compound Name

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

IUPAC name

4-(3-methylbenzoyl)-7-(pyrrolidin-1-yl)-2345-tetrahydro-14-benzoxazepine

SMILES

Cc1cccc(C(N2Cc(cc(cc3)N4CCCC4)c3OCC2)=O)c1

InChI

InChI=1S/C21H24N2O2/c1-16-5-4-6-17(13-16)21(24)23-11-12-25-20-8-7-19(14-18(20)15-23)22-9-2-3-10-22/h4-8,13-14H,2-3,9-12,15H2,1H3

InChI Key

DUVDZKAXRVQTHM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31987216

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.43

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

3.669

Distribution Coefficient, logD

3.669

Water Solubility, LogSw

-3.65

Polar Surface Area

28.649

Acid Dissociation Constant (pKa)

27.06

Base Dissociation Constant (pKb)

4.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

S555-0194 in Drug Discovery

Included in Screening Libraries

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 S555-0194 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S555-0194?
Check Price and Availability of S555-0194, 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 S555-0194 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S555-0194
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S555-0194
  • 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 S555-0194 available by request