C676-0163 Screening compound: 8-methoxy-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one

C676-0163 Screening compound: 8-methoxy-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one
C676-0163 Screening compound: 8-methoxy-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C676-0163
8-methoxy-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2-sulfanylidene-1H,2H,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

C676-0163

Molecular Formula

C17H18N4O3S (C17 H18 N4 O3 S)

Compound Name

8-methoxy-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one

IUPAC name

8-methoxy-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-2-sulfanylidene-1H2H3H4H5H-pyrimido[54-b]indol-4-one

SMILES

COc(cc1)cc2c1[nH]c(C(N1CC(N3CCCC3)=O)=O)c2NC1=S

InChI

InChI=1S/C17H18N4O3S/c1-24-10-4-5-12-11(8-10)14-15(18-12)16(23)21(17(25)19-14)9-13(22)20-6-2-3-7-20/h4-5,8,18H,2-3,6-7,9H2,1H3,(H,19,25)

InChI Key

LGDGYYYFOYPQAA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781107

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.330

Distribution Coefficient, logD

1.330

Water Solubility, LogSw

-2.45

Polar Surface Area

59.578

Acid Dissociation Constant (pKa)

11.31

Base Dissociation Constant (pKb)

-0.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

C676-0163 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C676-0163 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C676-0163?
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What is the minimum amount of C676-0163 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C676-0163
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C676-0163
  • 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 C676-0163 available by request