C659-0131 Screening compound: 8-methoxy-3-[6-oxo-6-(pyrrolidin-1-yl)hexyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one

C659-0131 Screening compound: 8-methoxy-3-[6-oxo-6-(pyrrolidin-1-yl)hexyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one
C659-0131 Screening compound: 8-methoxy-3-[6-oxo-6-(pyrrolidin-1-yl)hexyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C659-0131
8-methoxy-3-[6-oxo-6-(pyrrolidin-1-yl)hexyl]-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

C659-0131

Molecular Formula

C21H26N4O3S (C21 H26 N4 O3 S)

Compound Name

8-methoxy-3-[6-oxo-6-(pyrrolidin-1-yl)hexyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one

IUPAC name

8-methoxy-3-[6-oxo-6-(pyrrolidin-1-yl)hexyl]-2-sulfanylidene-1H2H3H4H5H-pyrimido[54-b]indol-4-one

SMILES

COc(cc1)cc2c1[nH]c(C(N1CCCCCC(N3CCCC3)=O)=O)c2NC1=S

InChI

InChI=1S/C21H26N4O3S/c1-28-14-8-9-16-15(13-14)18-19(22-16)20(27)25(21(29)23-18)12-4-2-3-7-17(26)24-10-5-6-11-24/h8-9,13,22H,2-7,10-12H2,1H3,(H,23,29)

InChI Key

INKTUZMCQPHISM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14779837

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

414.53

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.601

Distribution Coefficient, logD

2.601

Water Solubility, LogSw

-3.16

Polar Surface Area

59.557

Acid Dissociation Constant (pKa)

11.04

Base Dissociation Constant (pKb)

-1.54

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.60

C659-0131 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C659-0131 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C659-0131?
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What is the minimum amount of C659-0131 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C659-0131
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C659-0131
  • 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 C659-0131 available by request