S545-0077 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)azepane-1-carboxamide

S545-0077 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)azepane-1-carboxamide
S545-0077 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)azepane-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S545-0077
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)azepane-1-carboxamide

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

S545-0077

Molecular Formula

C18H22N4O4 (C18 H22 N4 O4)

Compound Name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)azepane-1-carboxamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-2-(3-methyl-124-oxadiazol-5-yl)azepane-1-carboxamide

SMILES

Cc1noc(C(CCCCC2)N2C(Nc(cc2)cc3c2OCCO3)=O)n1

InChI

InChI=1S/C18H22N4O4/c1-12-19-17(26-21-12)14-5-3-2-4-8-22(14)18(23)20-13-6-7-15-16(11-13)25-10-9-24-15/h6-7,11,14H,2-5,8-10H2,1H3,(H,20,23)/t14-/m0/s1

InChI Key

VGNJEXBHLUTSLM-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD31991395

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.4

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.993

Distribution Coefficient, logD

1.993

Water Solubility, LogSw

-2.61

Polar Surface Area

72.846

Acid Dissociation Constant (pKa)

13.22

Base Dissociation Constant (pKb)

-0.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S545-0077 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S545-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S545-0077?
Check Price and Availability of S545-0077, 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 S545-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S545-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S545-0077
  • 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 S545-0077 available by request