S896-0577 Screening compound: 2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-amine

S896-0577 Screening compound: 2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-amine
S896-0577 Screening compound: 2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S896-0577
2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-amine

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

S896-0577

Molecular Formula

C21H27N3O2 (C21 H27 N3 O2)

Compound Name

2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5H,6H,8H,9H-oxepino[4,5-d]pyrimidin-4-amine

IUPAC name

2-cyclopentyl-N-[(4-methoxyphenyl)methyl]-5H6H8H9H-oxepino[45-d]pyrimidin-4-amine

SMILES

COc1ccc(CNc2nc(C3CCCC3)nc3c2CCOCC3)cc1

InChI

InChI=1S/C21H27N3O2/c1-25-17-8-6-15(7-9-17)14-22-21-18-10-12-26-13-11-19(18)23-20(24-21)16-4-2-3-5-16/h6-9,16H,2-5,10-14H2,1H3,(H,22,23,24)

InChI Key

KEUQEKODQYYUAJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31957460

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.46

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.097

Distribution Coefficient, logD

3.352

Water Solubility, LogSw

-4.22

Polar Surface Area

47.175

Acid Dissociation Constant (pKa)

18.15

Base Dissociation Constant (pKb)

8.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.38

S896-0577 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S896-0577 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S896-0577?
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What is the minimum amount of S896-0577 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S896-0577
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S896-0577
  • 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 S896-0577 available by request