S555-0071 Screening compound: 4-(1-methyl-1H-pyrrole-2-carbonyl)-7-(morpholin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

S555-0071 Screening compound: 4-(1-methyl-1H-pyrrole-2-carbonyl)-7-(morpholin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
S555-0071 Screening compound: 4-(1-methyl-1H-pyrrole-2-carbonyl)-7-(morpholin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound S555-0071
4-(1-methyl-1H-pyrrole-2-carbonyl)-7-(morpholin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

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

S555-0071

Molecular Formula

C19H23N3O3 (C19 H23 N3 O3)

Compound Name

4-(1-methyl-1H-pyrrole-2-carbonyl)-7-(morpholin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

IUPAC name

4-(1-methyl-1H-pyrrole-2-carbonyl)-7-(morpholin-4-yl)-2345-tetrahydro-14-benzoxazepine

SMILES

Cn1c(C(N2Cc(cc(cc3)N4CCOCC4)c3OCC2)=O)ccc1

InChI

InChI=1S/C19H23N3O3/c1-20-6-2-3-17(20)19(23)22-9-12-25-18-5-4-16(13-15(18)14-22)21-7-10-24-11-8-21/h2-6,13H,7-12,14H2,1H3

InChI Key

XRSSGPVUXHIMSD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31961755

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.41

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.402

Distribution Coefficient, logD

2.402

Water Solubility, LogSw

-2.81

Polar Surface Area

38.609

Acid Dissociation Constant (pKa)

28.20

Base Dissociation Constant (pKb)

9.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.10

S555-0071 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S555-0071 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S555-0071?
Check Price and Availability of S555-0071, 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 S555-0071 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S555-0071
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S555-0071
  • 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 S555-0071 available by request