K906-4906 Screening compound: 6-({5-[(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione

K906-4906 Screening compound: 6-({5-[(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione
K906-4906 Screening compound: 6-({5-[(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl}methyl)-5H,6H,7H-pyrrolo[3,4-b]pyridine-5,7-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound K906-4906
6-({5-[(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)sulfonyl]thiophen-2-yl}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

K906-4906

Molecular Formula

C21H17N3O5S2 (C21 H17 N3 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

CC(C1)Oc(cccc2)c2N1S(c1ccc(CN(C(c2c3nccc2)=O)C3=O)s1)(=O)=O

InChI

InChI=1S/C21H17N3O5S2/c1-13-11-24(16-6-2-3-7-17(16)29-13)31(27,28)18-9-8-14(30-18)12-23-20(25)15-5-4-10-22-19(15)21(23)26/h2-10,13H,11-12H2,1H3/t13-/m1/s1

InChI Key

KREQDNIMBHYZLU-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD15113817

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.975

Distribution Coefficient, logD

1.975

Water Solubility, LogSw

-2.80

Polar Surface Area

78.620

Acid Dissociation Constant (pKa)

25.24

Base Dissociation Constant (pKb)

-5.80

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

K906-4906 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
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 K906-4906 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K906-4906?
Check Price and Availability of K906-4906, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K906-4906 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K906-4906
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K906-4906
  • 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 K906-4906 available by request