S039-5151 Screening compound: 2-[3,4-dihydro-2(1H)-isoquinolinyl]-7-(methylsulfonyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

S039-5151 Screening compound: 2-[3,4-dihydro-2(1H)-isoquinolinyl]-7-(methylsulfonyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
S039-5151 Screening compound: 2-[3,4-dihydro-2(1H)-isoquinolinyl]-7-(methylsulfonyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S039-5151
2-[3,4-dihydro-2(1H)-isoquinolinyl]-7-(methylsulfonyl)-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

S039-5151

Molecular Formula

C18H22N4O3S (C18 H22 N4 O3 S)

Compound Name

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

IUPAC name

7-methanesulfonyl-2-(1234-tetrahydroisoquinolin-2-yl)-3H4H5H6H7H8H9H-pyrimido[45-d]azepin-4-one

SMILES

CS(N(CC1)CCC(N=C(N2)N(CC3)Cc4c3cccc4)=C1C2=O)(=O)=O

InChI

InChI=1S/C18H22N4O3S/c1-26(24,25)22-10-7-15-16(8-11-22)19-18(20-17(15)23)21-9-6-13-4-2-3-5-14(13)12-21/h2-5H,6-12H2,1H3,(H,19,20,23)

InChI Key

CMIROEIZFKVTTA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29000052

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.388

Distribution Coefficient, logD

1.384

Water Solubility, LogSw

-2.34

Polar Surface Area

69.203

Acid Dissociation Constant (pKa)

9.46

Base Dissociation Constant (pKb)

-0.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.44

S039-5151 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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

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 S039-5151 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S039-5151?
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What is the minimum amount of S039-5151 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S039-5151
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S039-5151
  • 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 S039-5151 available by request