S039-3153 Screening compound: 2-morpholino-7-[4-(trifluoromethyl)benzyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

S039-3153 Screening compound: 2-morpholino-7-[4-(trifluoromethyl)benzyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
S039-3153 Screening compound: 2-morpholino-7-[4-(trifluoromethyl)benzyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S039-3153
2-morpholino-7-[4-(trifluoromethyl)benzyl]-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

S039-3153

Molecular Formula

C20H23F3N4O2 (C20 H23 F3 N4 O2)

Compound Name

2-morpholino-7-[4-(trifluoromethyl)benzyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

IUPAC name

2-(morpholin-4-yl)-7-{[4-(trifluoromethyl)phenyl]methyl}-3H4H5H6H7H8H9H-pyrimido[45-d]azepin-4-one

SMILES

O=C1NC(N2CCOCC2)=NC2=C1CCN(Cc1ccc(C(F)(F)F)cc1)CC2

InChI

InChI=1S/C20H23F3N4O2/c21-20(22,23)15-3-1-14(2-4-15)13-26-7-5-16-17(6-8-26)24-19(25-18(16)28)27-9-11-29-12-10-27/h1-4H,5-13H2,(H,24,25,28)

InChI Key

PHAFKBBWOSFOIP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28999081

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.42

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

2.234

Distribution Coefficient, logD

1.301

Water Solubility, LogSw

-2.82

Polar Surface Area

49.708

Acid Dissociation Constant (pKa)

9.69

Base Dissociation Constant (pKb)

8.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S039-3153 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

PI3K-Targeted Library (17255 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • 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 S039-3153 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S039-3153?
Check Price and Availability of S039-3153, 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 S039-3153 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S039-3153
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S039-3153
  • 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 S039-3153 available by request