S039-5268 Screening compound: 2-[3,4-dihydro-2(1H)-isoquinolinyl]-7-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

S039-5268 Screening compound: 2-[3,4-dihydro-2(1H)-isoquinolinyl]-7-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
S039-5268 Screening compound: 2-[3,4-dihydro-2(1H)-isoquinolinyl]-7-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S039-5268
2-[3,4-dihydro-2(1H)-isoquinolinyl]-7-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3,5,6,7,8,9-hexahydro-4H-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

S039-5268

Molecular Formula

C21H24N6O3S (C21 H24 N6 O3 S)

Compound Name

2-[3,4-dihydro-2(1H)-isoquinolinyl]-7-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

IUPAC name

n/a

SMILES

Cn1cnc(S(N(CC2)CCC(N=C(N3)N(CC4)Cc5c4cccc5)=C2C3=O)(=O)=O)c1

InChI

InChI=1S/C21H24N6O3S/c1-25-13-19(22-14-25)31(29,30)27-10-7-17-18(8-11-27)23-21(24-20(17)28)26-9-6-15-4-2-3-5-16(15)12-26/h2-5,13-14H,6-12H2,1H3,(H,23,24,28)

InChI Key

ZOKGHGDBKKVKQO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28999975

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.188

Distribution Coefficient, logD

1.185

Water Solubility, LogSw

-2.35

Polar Surface Area

81.851

Acid Dissociation Constant (pKa)

9.46

Base Dissociation Constant (pKb)

-0.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

S039-5268 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

Bromodomain Modulators Library (5801 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 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

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S039-5268 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S039-5268?
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What is the minimum amount of S039-5268 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S039-5268
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S039-5268
  • 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 S039-5268 available by request