S555-0896 Screening compound: 1-[4-(2-cyclohexylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-ethylurea

S555-0896 Screening compound: 1-[4-(2-cyclohexylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-ethylurea
S555-0896 Screening compound: 1-[4-(2-cyclohexylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-ethylurea alternative view

Chemical Structure Depiction of ChemDiv screening compound S555-0896
1-[4-(2-cyclohexylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-ethylurea

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

S555-0896

Molecular Formula

C20H29N3O3 (C20 H29 N3 O3)

Compound Name

1-[4-(2-cyclohexylacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-ethylurea

IUPAC name

1-[4-(2-cyclohexylacetyl)-2345-tetrahydro-14-benzoxazepin-7-yl]-3-ethylurea

SMILES

CCNC(Nc(cc1)cc(C2)c1OCCN2C(CC1CCCCC1)=O)=O

InChI

InChI=1S/C20H29N3O3/c1-2-21-20(25)22-17-8-9-18-16(13-17)14-23(10-11-26-18)19(24)12-15-6-4-3-5-7-15/h8-9,13,15H,2-7,10-12,14H2,1H3,(H2,21,22,25)

InChI Key

DQDPTUOAGDACSG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32224856

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

359.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.710

Distribution Coefficient, logD

3.710

Water Solubility, LogSw

-3.81

Polar Surface Area

58.018

Acid Dissociation Constant (pKa)

13.41

Base Dissociation Constant (pKb)

4.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

60.00

S555-0896 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)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S555-0896 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S555-0896?
Check Price and Availability of S555-0896, 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 S555-0896 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S555-0896
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S555-0896
  • 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 S555-0896 available by request