S039-3676 Screening compound: 7-[(3-chloro-4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

S039-3676 Screening compound: 7-[(3-chloro-4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
S039-3676 Screening compound: 7-[(3-chloro-4-fluorophenyl)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 S039-3676
7-[(3-chloro-4-fluorophenyl)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

S039-3676

Molecular Formula

C20H25ClFN5O (C20 H25 ClFN5 O)

Compound Name

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

IUPAC name

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

SMILES

CN(CC1)CCN1C(N1)=NC(CCN(Cc(cc2)cc(Cl)c2F)CC2)=C2C1=O

InChI

InChI=1S/C20H25ClFN5O/c1-25-8-10-27(11-9-25)20-23-18-5-7-26(6-4-15(18)19(28)24-20)13-14-2-3-17(22)16(21)12-14/h2-3,12H,4-11,13H2,1H3,(H,23,24,28)

InChI Key

NGIJKQIEVVMMNW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28999064

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.9

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

1.911

Distribution Coefficient, logD

0.691

Water Solubility, LogSw

-3.07

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

50.00

S039-3676 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 S039-3676 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S039-3676?
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What is the minimum amount of S039-3676 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S039-3676
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S039-3676
  • 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 S039-3676 available by request