S039-5204 Screening compound: 4-{[4-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}benzonitrile

S039-5204 Screening compound: 4-{[4-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}benzonitrile
S039-5204 Screening compound: 4-{[4-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S039-5204
4-{[4-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}benzonitrile

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

S039-5204

Molecular Formula

C25H25N5O (C25 H25 N5 O)

Compound Name

4-{[4-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}benzonitrile

IUPAC name

4-{[4-oxo-2-(1234-tetrahydroisoquinolin-2-yl)-3H4H5H6H7H8H9H-pyrimido[45-d]azepin-7-yl]methyl}benzonitrile

SMILES

N#Cc1ccc(CN(CC2)CCC(N=C(N3)N(CC4)Cc5c4cccc5)=C2C3=O)cc1

InChI

InChI=1S/C25H25N5O/c26-15-18-5-7-19(8-6-18)16-29-12-10-22-23(11-13-29)27-25(28-24(22)31)30-14-9-20-3-1-2-4-21(20)17-30/h1-8H,9-14,16-17H2,(H,27,28,31)

InChI Key

QCMGIVFYSXFMGY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28999150

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.978

Distribution Coefficient, logD

2.746

Water Solubility, LogSw

-3.26

Polar Surface Area

58.517

Acid Dissociation Constant (pKa)

9.46

Base Dissociation Constant (pKb)

7.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.00

S039-5204 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

MCL1 Targeted Library (12200 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 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:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Mimetics
  • Cyclic compounds
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with S039-5204 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S039-5204?
Check Price and Availability of S039-5204, 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 S039-5204 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S039-5204
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S039-5204
  • 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 S039-5204 available by request