S039-3855 Screening compound: 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

S039-3855 Screening compound: 7-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
S039-3855 Screening compound: 7-[(2-chloro-3,4-dimethoxyphenyl)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 S039-3855
7-[(2-chloro-3,4-dimethoxyphenyl)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

S039-3855

Molecular Formula

C22H30ClN5O3 (C22 H30 ClN5 O3)

Compound Name

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

IUPAC name

7-[(2-chloro-34-dimethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-3H4H5H6H7H8H9H-pyrimido[45-d]azepin-4-one

SMILES

CN(CC1)CCN1C(N1)=NC(CCN(Cc(c(Cl)c2OC)ccc2OC)CC2)=C2C1=O

InChI

InChI=1S/C22H30ClN5O3/c1-26-10-12-28(13-11-26)22-24-17-7-9-27(8-6-16(17)21(29)25-22)14-15-4-5-18(30-2)20(31-3)19(15)23/h4-5H,6-14H2,1-3H3,(H,24,25,29)

InChI Key

MSCXDGZVBYQYBX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28999998

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.96

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.938

Distribution Coefficient, logD

0.718

Water Solubility, LogSw

-3.23

Polar Surface Area

60.623

Acid Dissociation Constant (pKa)

9.69

Base Dissociation Constant (pKb)

8.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

54.50

S039-3855 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Antiviral Library (67538 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:
  • Immune system
  • Antiviral
  • Infections
  • Immune system
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 S039-3855 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S039-3855?
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What is the minimum amount of S039-3855 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S039-3855
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S039-3855
  • 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 S039-3855 available by request