S039-1689 Screening compound: 7-[(3-chloro-4-fluorophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

S039-1689 Screening compound: 7-[(3-chloro-4-fluorophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
S039-1689 Screening compound: 7-[(3-chloro-4-fluorophenyl)methyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S039-1689
7-[(3-chloro-4-fluorophenyl)methyl]-2-(dimethylamino)-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

S039-1689

Molecular Formula

C17H20ClFN4O (C17 H20 ClFN4 O)

Compound Name

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

IUPAC name

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

SMILES

CN(C)C(N1)=NC(CCN(Cc(cc2)cc(Cl)c2F)CC2)=C2C1=O

InChI

InChI=1S/C17H20ClFN4O/c1-22(2)17-20-15-6-8-23(7-5-12(15)16(24)21-17)10-11-3-4-14(19)13(18)9-11/h3-4,9H,5-8,10H2,1-2H3,(H,20,21,24)

InChI Key

GHGBTGJOHNYKLJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28996005

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.82

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.976

Distribution Coefficient, logD

1.822

Water Solubility, LogSw

-3.08

Polar Surface Area

41.151

Acid Dissociation Constant (pKa)

8.79

Base Dissociation Constant (pKb)

6.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.20

S039-1689 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S039-1689 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S039-1689?
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What is the minimum amount of S039-1689 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S039-1689
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S039-1689
  • 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 S039-1689 available by request