S039-1582 Screening compound: 7-[(5-fluoro-2-methylphenyl)sulfonyl]-2-morpholino-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

S039-1582 Screening compound: 7-[(5-fluoro-2-methylphenyl)sulfonyl]-2-morpholino-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
S039-1582 Screening compound: 7-[(5-fluoro-2-methylphenyl)sulfonyl]-2-morpholino-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S039-1582
7-[(5-fluoro-2-methylphenyl)sulfonyl]-2-morpholino-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

S039-1582

Molecular Formula

C19H23FN4O4S (C19 H23 FN4 O4 S)

Compound Name

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

IUPAC name

7-(5-fluoro-2-methylbenzenesulfonyl)-2-(morpholin-4-yl)-3H4H5H6H7H8H9H-pyrimido[45-d]azepin-4-one

SMILES

Cc(ccc(F)c1)c1S(N(CC1)CCC(N=C(N2)N3CCOCC3)=C1C2=O)(=O)=O

InChI

InChI=1S/C19H23FN4O4S/c1-13-2-3-14(20)12-17(13)29(26,27)24-6-4-15-16(5-7-24)21-19(22-18(15)25)23-8-10-28-11-9-23/h2-3,12H,4-11H2,1H3,(H,21,22,25)

InChI Key

VQISLBXBGWFYPE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29018145

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.48

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.507

Distribution Coefficient, logD

1.504

Water Solubility, LogSw

-2.54

Polar Surface Area

77.686

Acid Dissociation Constant (pKa)

9.69

Base Dissociation Constant (pKb)

-1.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.37

S039-1582 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

PI3K-Targeted Library (17255 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Inhibitors of beta-Catenin Signaling (7445 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S039-1582 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S039-1582?
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What is the minimum amount of S039-1582 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S039-1582
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S039-1582
  • 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 S039-1582 available by request