S039-5284 Screening compound: 2-[3,4-dihydro-2(1H)-isoquinolinyl]-7-(3-pyridylmethyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

S039-5284 Screening compound: 2-[3,4-dihydro-2(1H)-isoquinolinyl]-7-(3-pyridylmethyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
S039-5284 Screening compound: 2-[3,4-dihydro-2(1H)-isoquinolinyl]-7-(3-pyridylmethyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S039-5284
2-[3,4-dihydro-2(1H)-isoquinolinyl]-7-(3-pyridylmethyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

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

S039-5284

Molecular Formula

C23H25N5O (C23 H25 N5 O)

Compound Name

2-[3,4-dihydro-2(1H)-isoquinolinyl]-7-(3-pyridylmethyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

IUPAC name

7-[(pyridin-3-yl)methyl]-2-(1234-tetrahydroisoquinolin-2-yl)-3H4H5H6H7H8H9H-pyrimido[45-d]azepin-4-one

SMILES

O=C1NC(N(CC2)Cc3c2cccc3)=NC2=C1CCN(Cc1cnccc1)CC2

InChI

InChI=1S/C23H25N5O/c29-22-20-8-11-27(15-17-4-3-10-24-14-17)12-9-21(20)25-23(26-22)28-13-7-18-5-1-2-6-19(18)16-28/h1-6,10,14H,7-9,11-13,15-16H2,(H,25,26,29)

InChI Key

CXZQFSNBDWRKPY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28999153

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.011

Distribution Coefficient, logD

1.832

Water Solubility, LogSw

-2.09

Polar Surface Area

50.979

Acid Dissociation Constant (pKa)

9.46

Base Dissociation Constant (pKb)

7.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.78

S039-5284 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)

GPCR Targeted Library (31838 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)

Inhibitors of beta-Catenin Signaling (7445 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • Kinases
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S039-5284 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S039-5284?
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What is the minimum amount of S039-5284 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S039-5284
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S039-5284
  • 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 S039-5284 available by request