S039-3191 Screening compound: 7-[(4-chloro-3-fluorophenyl)methyl]-2-(morpholin-4-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

S039-3191 Screening compound: 7-[(4-chloro-3-fluorophenyl)methyl]-2-(morpholin-4-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
S039-3191 Screening compound: 7-[(4-chloro-3-fluorophenyl)methyl]-2-(morpholin-4-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S039-3191
7-[(4-chloro-3-fluorophenyl)methyl]-2-(morpholin-4-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

S039-3191

Molecular Formula

C19H22ClFN4O2 (C19 H22 ClFN4 O2)

Compound Name

7-[(4-chloro-3-fluorophenyl)methyl]-2-(morpholin-4-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

IUPAC name

7-[(4-chloro-3-fluorophenyl)methyl]-2-(morpholin-4-yl)-3H4H5H6H7H8H9H-pyrimido[45-d]azepin-4-one

SMILES

O=C1NC(N2CCOCC2)=NC2=C1CCN(Cc(cc1)cc(F)c1Cl)CC2

InChI

InChI=1S/C19H22ClFN4O2/c20-15-2-1-13(11-16(15)21)12-24-5-3-14-17(4-6-24)22-19(23-18(14)26)25-7-9-27-10-8-25/h1-2,11H,3-10,12H2,(H,22,23,26)

InChI Key

XQNHUTBJXXDVJX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28999091

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

392.86

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

1.937

Distribution Coefficient, logD

1.810

Water Solubility, LogSw

-3.03

Polar Surface Area

49.708

Acid Dissociation Constant (pKa)

9.69

Base Dissociation Constant (pKb)

6.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.40

S039-3191 in Drug Discovery

Included in Screening Libraries

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)

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
  • 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 S039-3191 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S039-3191?
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What is the minimum amount of S039-3191 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S039-3191
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S039-3191
  • 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 S039-3191 available by request