G599-0261 Screening compound: methyl 10-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate

G599-0261 Screening compound: methyl 10-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate
G599-0261 Screening compound: methyl 10-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound G599-0261
methyl 10-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate

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

G599-0261

Molecular Formula

C25H20N2O6S (C25 H20 N2 O6 S)

Compound Name

methyl 10-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylate

IUPAC name

methyl 9-{[(23-dihydro-14-benzodioxin-6-yl)carbamoyl]methyl}-10-oxo-2-thia-9-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene-6-carboxylate

SMILES

COC(c(cc1)cc(N2CC(Nc(cc3)cc4c3OCCO4)=O)c1Sc(cccc1)c1C2=O)=O

InChI

InChI=1S/C25H20N2O6S/c1-31-25(30)15-6-9-22-18(12-15)27(24(29)17-4-2-3-5-21(17)34-22)14-23(28)26-16-7-8-19-20(13-16)33-11-10-32-19/h2-9,12-13H,10-11,14H2,1H3,(H,26,28)

InChI Key

ODIYWXSKRBFJAX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15022341

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.51

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.696

Distribution Coefficient, logD

3.696

Water Solubility, LogSw

-4.05

Polar Surface Area

75.547

Acid Dissociation Constant (pKa)

11.44

Base Dissociation Constant (pKb)

1.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

G599-0261 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with G599-0261 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G599-0261?
Check Price and Availability of G599-0261, 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 G599-0261 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G599-0261
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G599-0261
  • 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 G599-0261 available by request