S629-1059 Screening compound: 3-[4-(3-cyanobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-N,N-dimethylpropanamide

S629-1059 Screening compound: 3-[4-(3-cyanobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-N,N-dimethylpropanamide
S629-1059 Screening compound: 3-[4-(3-cyanobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-N,N-dimethylpropanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-1059
3-[4-(3-cyanobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-N,N-dimethylpropanamide

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

S629-1059

Molecular Formula

C22H23N3O3 (C22 H23 N3 O3)

Compound Name

3-[4-(3-cyanobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-N,N-dimethylpropanamide

IUPAC name

3-[4-(3-cyanobenzoyl)-2345-tetrahydro-14-benzoxazepin-7-yl]-NN-dimethylpropanamide

SMILES

CN(C)C(CCc(cc1)cc(C2)c1OCCN2C(c1cc(C#N)ccc1)=O)=O

InChI

InChI=1S/C22H23N3O3/c1-24(2)21(26)9-7-16-6-8-20-19(12-16)15-25(10-11-28-20)22(27)18-5-3-4-17(13-18)14-23/h3-6,8,12-13H,7,9-11,15H2,1-2H3

InChI Key

CRVJWHPAERCJFP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31986632

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.771

Distribution Coefficient, logD

1.771

Water Solubility, LogSw

-2.20

Polar Surface Area

57.360

Acid Dissociation Constant (pKa)

22.08

Base Dissociation Constant (pKb)

-0.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.82

S629-1059 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Mimetics
  • Cyclic compounds
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with S629-1059 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-1059?
Check Price and Availability of S629-1059, 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 S629-1059 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-1059
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-1059
  • 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 S629-1059 available by request