L880-0088 Screening compound: 3-ethyl-8-methoxy-5-methyl-2-{[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]sulfanyl}-3H,4H,5H-pyrimido[5,4-b]indol-4-one

L880-0088 Screening compound: 3-ethyl-8-methoxy-5-methyl-2-{[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]sulfanyl}-3H,4H,5H-pyrimido[5,4-b]indol-4-one
L880-0088 Screening compound: 3-ethyl-8-methoxy-5-methyl-2-{[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]sulfanyl}-3H,4H,5H-pyrimido[5,4-b]indol-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound L880-0088
3-ethyl-8-methoxy-5-methyl-2-{[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]sulfanyl}-3H,4H,5H-pyrimido[5,4-b]indol-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

L880-0088

Molecular Formula

C25H26N4O3S (C25 H26 N4 O3 S)

Compound Name

3-ethyl-8-methoxy-5-methyl-2-{[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]sulfanyl}-3H,4H,5H-pyrimido[5,4-b]indol-4-one

IUPAC name

3-ethyl-8-methoxy-5-methyl-2-{[2-oxo-2-(1234-tetrahydroisoquinolin-2-yl)ethyl]sulfanyl}-3H4H5H-pyrimido[54-b]indol-4-one

SMILES

CCN(C1=O)C(SCC(N(CC2)Cc3c2cccc3)=O)=Nc2c1n(C)c(cc1)c2cc1OC

InChI

InChI=1S/C25H26N4O3S/c1-4-29-24(31)23-22(19-13-18(32-3)9-10-20(19)27(23)2)26-25(29)33-15-21(30)28-12-11-16-7-5-6-8-17(16)14-28/h5-10,13H,4,11-12,14-15H2,1-3H3

InChI Key

TUTFNUXDPUACAO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD16640109

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.742

Distribution Coefficient, logD

3.742

Water Solubility, LogSw

-3.99

Polar Surface Area

49.036

Acid Dissociation Constant (pKa)

26.07

Base Dissociation Constant (pKb)

1.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.00

L880-0088 in Drug Discovery

Included in Screening Libraries

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

Cysteine Proteases Inhibitors Library (7839 compounds)

GPCR Targeted Library (31838 compounds)

Indole Derivatives (10091 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with L880-0088 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L880-0088?
Check Price and Availability of L880-0088, 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 L880-0088 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L880-0088
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L880-0088
  • 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 L880-0088 available by request