G115-0028 Screening compound: 6-({4-methoxy-3-[(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)sulfonyl]phenyl}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione

G115-0028 Screening compound: 6-({4-methoxy-3-[(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)sulfonyl]phenyl}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione
G115-0028 Screening compound: 6-({4-methoxy-3-[(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)sulfonyl]phenyl}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound G115-0028
6-({4-methoxy-3-[(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)sulfonyl]phenyl}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione

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

G115-0028

Molecular Formula

C24H21N3O6S (C24 H21 N3 O6 S)

Compound Name

6-({4-methoxy-3-[(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)sulfonyl]phenyl}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione

IUPAC name

6-({4-methoxy-3-[(2-methyl-34-dihydro-2H-14-benzoxazin-4-yl)sulfonyl]phenyl}methyl)-5H6H7H-pyrrolo[34-b]pyridine-57-dione

SMILES

CC(C1)Oc(cccc2)c2N1S(c(cc(CN(C(c1c2nccc1)=O)C2=O)cc1)c1OC)(=O)=O

InChI

InChI=1S/C24H21N3O6S/c1-15-13-27(18-7-3-4-8-19(18)33-15)34(30,31)21-12-16(9-10-20(21)32-2)14-26-23(28)17-6-5-11-25-22(17)24(26)29/h3-12,15H,13-14H2,1-2H3/t15-/m1/s1

InChI Key

CCUVTXRTVQFKBS-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD14980740

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.51

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.928

Distribution Coefficient, logD

1.928

Water Solubility, LogSw

-2.84

Polar Surface Area

85.232

Acid Dissociation Constant (pKa)

25.24

Base Dissociation Constant (pKb)

-6.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.80

G115-0028 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Cysteine Proteases Inhibitors Library (7839 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Neuropeptide S Library (2850 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
  • Digestive system
  • Nervous system
Targets:
  • Proteases
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with G115-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G115-0028?
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What is the minimum amount of G115-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G115-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G115-0028
  • 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 G115-0028 available by request