S629-0319 Screening compound: 3-(4-cyclopropanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide

S629-0319 Screening compound: 3-(4-cyclopropanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide
S629-0319 Screening compound: 3-(4-cyclopropanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-0319
3-(4-cyclopropanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide

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

S629-0319

Molecular Formula

C25H28N4O3 (C25 H28 N4 O3)

Compound Name

3-(4-cyclopropanecarbonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide

IUPAC name

3-(4-cyclopropanecarbonyl-2345-tetrahydro-14-benzoxazepin-7-yl)-N-[(1-methyl-1H-13-benzodiazol-2-yl)methyl]propanamide

SMILES

Cn1c(cccc2)c2nc1CNC(CCc(cc1)cc(C2)c1OCCN2C(C1CC1)=O)=O

InChI

InChI=1S/C25H28N4O3/c1-28-21-5-3-2-4-20(21)27-23(28)15-26-24(30)11-7-17-6-10-22-19(14-17)16-29(12-13-32-22)25(31)18-8-9-18/h2-6,10,14,18H,7-9,11-13,15-16H2,1H3,(H,26,30)

InChI Key

OIORGPUYPAJAMX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31990766

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.045

Distribution Coefficient, logD

3.042

Water Solubility, LogSw

-3.26

Polar Surface Area

61.540

Acid Dissociation Constant (pKa)

11.37

Base Dissociation Constant (pKb)

5.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

S629-0319 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
  • Cardiovascular
Targets:
  • Kinases
  • Ion Channels
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S629-0319 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-0319?
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What is the minimum amount of S629-0319 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-0319
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-0319
  • 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 S629-0319 available by request