S039-4197 Screening compound: 7-[(2-methylphenyl)sulfonyl]-2-[methyl(3-pyridylmethyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

S039-4197 Screening compound: 7-[(2-methylphenyl)sulfonyl]-2-[methyl(3-pyridylmethyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
S039-4197 Screening compound: 7-[(2-methylphenyl)sulfonyl]-2-[methyl(3-pyridylmethyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S039-4197
7-[(2-methylphenyl)sulfonyl]-2-[methyl(3-pyridylmethyl)amino]-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

S039-4197

Molecular Formula

C22H25N5O3S (C22 H25 N5 O3 S)

Compound Name

7-[(2-methylphenyl)sulfonyl]-2-[methyl(3-pyridylmethyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

IUPAC name

2-{methyl[(pyridin-3-yl)methyl]amino}-7-(2-methylbenzenesulfonyl)-3H4H5H6H7H8H9H-pyrimido[45-d]azepin-4-one

SMILES

Cc(cccc1)c1S(N(CC1)CCC(N=C(N2)N(C)Cc3cnccc3)=C1C2=O)(=O)=O

InChI

InChI=1S/C22H25N5O3S/c1-16-6-3-4-8-20(16)31(29,30)27-12-9-18-19(10-13-27)24-22(25-21(18)28)26(2)15-17-7-5-11-23-14-17/h3-8,11,14H,9-10,12-13,15H2,1-2H3,(H,24,25,28)

InChI Key

AXKGMCLZIRLWME-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28999144

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.754

Distribution Coefficient, logD

1.750

Water Solubility, LogSw

-2.06

Polar Surface Area

78.798

Acid Dissociation Constant (pKa)

9.60

Base Dissociation Constant (pKb)

4.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.82

S039-4197 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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
  • Antiviral
  • Infections
  • Immune system
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 S039-4197 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S039-4197?
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What is the minimum amount of S039-4197 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S039-4197
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S039-4197
  • 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 S039-4197 available by request