S039-4036 Screening compound: 7-[(2,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

S039-4036 Screening compound: 7-[(2,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
S039-4036 Screening compound: 7-[(2,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S039-4036
7-[(2,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-3H,4H,5H,6H,7H,8H,9H-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

S039-4036

Molecular Formula

C22H31N5O (C22 H31 N5 O)

Compound Name

7-[(2,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

IUPAC name

7-[(24-dimethylphenyl)methyl]-2-(4-methylpiperazin-1-yl)-3H4H5H6H7H8H9H-pyrimido[45-d]azepin-4-one

SMILES

Cc1cc(C)c(CN(CC2)CCC(N=C(N3)N4CCN(C)CC4)=C2C3=O)cc1

InChI

InChI=1S/C22H31N5O/c1-16-4-5-18(17(2)14-16)15-26-8-6-19-20(7-9-26)23-22(24-21(19)28)27-12-10-25(3)11-13-27/h4-5,14H,6-13,15H2,1-3H3,(H,23,24,28)

InChI Key

PHKMFZSLWGWPDU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28999110

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.52

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

2.399

Distribution Coefficient, logD

1.179

Water Solubility, LogSw

-2.79

Polar Surface Area

45.276

Acid Dissociation Constant (pKa)

9.69

Base Dissociation Constant (pKb)

8.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

54.50

S039-4036 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S039-4036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S039-4036?
Check Price and Availability of S039-4036, 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 S039-4036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S039-4036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S039-4036
  • 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 S039-4036 available by request