S039-4117 Screening compound: 2-{methyl[(pyridin-3-yl)methyl]amino}-7-{[2-(trifluoromethyl)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

S039-4117 Screening compound: 2-{methyl[(pyridin-3-yl)methyl]amino}-7-{[2-(trifluoromethyl)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
S039-4117 Screening compound: 2-{methyl[(pyridin-3-yl)methyl]amino}-7-{[2-(trifluoromethyl)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S039-4117
2-{methyl[(pyridin-3-yl)methyl]amino}-7-{[2-(trifluoromethyl)phenyl]methyl}-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

S039-4117

Molecular Formula

C23H24F3N5O (C23 H24 F3 N5 O)

Compound Name

2-{methyl[(pyridin-3-yl)methyl]amino}-7-{[2-(trifluoromethyl)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

IUPAC name

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

SMILES

CN(Cc1cnccc1)C(N1)=NC(CCN(Cc2c(C(F)(F)F)cccc2)CC2)=C2C1=O

InChI

InChI=1S/C23H24F3N5O/c1-30(14-16-5-4-10-27-13-16)22-28-20-9-12-31(11-8-18(20)21(32)29-22)15-17-6-2-3-7-19(17)23(24,25)26/h2-7,10,13H,8-9,11-12,14-15H2,1H3,(H,28,29,32)

InChI Key

UYOHXBJYHOOWLX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29000008

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.813

Distribution Coefficient, logD

2.725

Water Solubility, LogSw

-3.28

Polar Surface Area

50.819

Acid Dissociation Constant (pKa)

9.60

Base Dissociation Constant (pKb)

6.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

S039-4117 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

KRAS-Targeted Library (16000 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
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
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 S039-4117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S039-4117?
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What is the minimum amount of S039-4117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S039-4117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S039-4117
  • 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 S039-4117 available by request