G864-0049 Screening compound: methyl 4-[2-({3-ethyl-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl}sulfanyl)acetamido]benzoate

G864-0049 Screening compound: methyl 4-[2-({3-ethyl-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl}sulfanyl)acetamido]benzoate
G864-0049 Screening compound: methyl 4-[2-({3-ethyl-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl}sulfanyl)acetamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound G864-0049
methyl 4-[2-({3-ethyl-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl}sulfanyl)acetamido]benzoate

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

G864-0049

Molecular Formula

C22H20N4O4S (C22 H20 N4 O4 S)

Compound Name

methyl 4-[2-({3-ethyl-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-2-yl}sulfanyl)acetamido]benzoate

IUPAC name

methyl 4-[2-({3-ethyl-4-oxo-3H4H5H-pyrimido[54-b]indol-2-yl}sulfanyl)acetamido]benzoate

SMILES

CCN(C1=O)C(SCC(Nc(cc2)ccc2C(OC)=O)=O)=Nc2c1[nH]c1c2cccc1

InChI

InChI=1S/C22H20N4O4S/c1-3-26-20(28)19-18(15-6-4-5-7-16(15)24-19)25-22(26)31-12-17(27)23-14-10-8-13(9-11-14)21(29)30-2/h4-11,24H,3,12H2,1-2H3,(H,23,27)

InChI Key

SJXPXQOTJVFWMS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05952146

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

436.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.377

Distribution Coefficient, logD

3.377

Water Solubility, LogSw

-3.58

Polar Surface Area

78.049

Acid Dissociation Constant (pKa)

11.33

Base Dissociation Constant (pKb)

-1.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

G864-0049 in Drug Discovery

Included in Screening Libraries

Cysteine Proteases Inhibitors Library (7839 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with G864-0049 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G864-0049?
Check Price and Availability of G864-0049, 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 G864-0049 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G864-0049
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G864-0049
  • 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 G864-0049 available by request