S629-0321 Screening compound: 3-[4-(cyclopropylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)propanamide

S629-0321 Screening compound: 3-[4-(cyclopropylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)propanamide
S629-0321 Screening compound: 3-[4-(cyclopropylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-0321
3-[4-(cyclopropylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-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

S629-0321

Molecular Formula

C20H26N2O5S (C20 H26 N2 O5 S)

Compound Name

3-[4-(cyclopropylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-N~1~-(1,1-dioxotetrahydro-1H-1lambda~6~-thiophen-3-yl)propanamide

IUPAC name

n/a

SMILES

O=C(CCc(cc1)cc(C2)c1OCCN2C(C1CC1)=O)NC(CC1)CS1(=O)=O

InChI

InChI=1S/C20H26N2O5S/c23-19(21-17-7-10-28(25,26)13-17)6-2-14-1-5-18-16(11-14)12-22(8-9-27-18)20(24)15-3-4-15/h1,5,11,15,17H,2-4,6-10,12-13H2,(H,21,23)/t17-/m1/s1

InChI Key

RCZJIXPQRLBOBN-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD29015524

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.887

Distribution Coefficient, logD

0.887

Water Solubility, LogSw

-2.51

Polar Surface Area

77.716

Acid Dissociation Constant (pKa)

15.33

Base Dissociation Constant (pKb)

6.63

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

60.00

S629-0321 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S629-0321 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-0321?
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What is the minimum amount of S629-0321 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-0321
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-0321
  • 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 S629-0321 available by request