S629-0692 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-3-(4-methanesulfonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propanamide

S629-0692 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-3-(4-methanesulfonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propanamide
S629-0692 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-3-(4-methanesulfonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-0692
N-[2-(1H-indol-3-yl)ethyl]-3-(4-methanesulfonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)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

S629-0692

Molecular Formula

C23H27N3O4S (C23 H27 N3 O4 S)

Compound Name

N-[2-(1H-indol-3-yl)ethyl]-3-(4-methanesulfonyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)propanamide

IUPAC name

N-[2-(1H-indol-3-yl)ethyl]-3-(4-methanesulfonyl-2345-tetrahydro-14-benzoxazepin-7-yl)propanamide

SMILES

CS(N1Cc(cc(CCC(NCCc2c[nH]c3c2cccc3)=O)cc2)c2OCC1)(=O)=O

InChI

InChI=1S/C23H27N3O4S/c1-31(28,29)26-12-13-30-22-8-6-17(14-19(22)16-26)7-9-23(27)24-11-10-18-15-25-21-5-3-2-4-20(18)21/h2-6,8,14-15,25H,7,9-13,16H2,1H3,(H,24,27)

InChI Key

ABXDKPFEUBXAAN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31987084

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.456

Distribution Coefficient, logD

2.456

Water Solubility, LogSw

-3.01

Polar Surface Area

73.570

Acid Dissociation Constant (pKa)

13.91

Base Dissociation Constant (pKb)

4.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.78

S629-0692 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Antibacterial Compounds Library (13827 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S629-0692 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-0692?
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What is the minimum amount of S629-0692 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-0692
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-0692
  • 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 S629-0692 available by request