S629-1851 Screening compound: 7-[2-(cyclopropylcarbamoyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

S629-1851 Screening compound: 7-[2-(cyclopropylcarbamoyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide
S629-1851 Screening compound: 7-[2-(cyclopropylcarbamoyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-1851
7-[2-(cyclopropylcarbamoyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-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

S629-1851

Molecular Formula

C24H27N3O5 (C24 H27 N3 O5)

Compound Name

7-[2-(cyclopropylcarbamoyl)ethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carboxamide

IUPAC name

7-[2-(cyclopropylcarbamoyl)ethyl]-N-(23-dihydro-14-benzodioxin-6-yl)-2345-tetrahydro-14-benzoxazepine-4-carboxamide

SMILES

O=C(CCc(cc1)cc(C2)c1OCCN2C(Nc(cc1)cc2c1OCCO2)=O)NC1CC1

InChI

InChI=1S/C24H27N3O5/c28-23(25-18-3-4-18)8-2-16-1-6-20-17(13-16)15-27(9-10-30-20)24(29)26-19-5-7-21-22(14-19)32-12-11-31-21/h1,5-7,13-14,18H,2-4,8-12,15H2,(H,25,28)(H,26,29)

InChI Key

BLPXSXPOYUNYNC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32225126

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.103

Distribution Coefficient, logD

2.103

Water Solubility, LogSw

-3.06

Polar Surface Area

73.731

Acid Dissociation Constant (pKa)

12.96

Base Dissociation Constant (pKb)

2.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.67

S629-1851 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
Therapeutical areas:
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S629-1851 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-1851?
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What is the minimum amount of S629-1851 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-1851
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-1851
  • 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 S629-1851 available by request