C661-0166 Screening compound: 8-methoxy-3-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one

C661-0166 Screening compound: 8-methoxy-3-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one
C661-0166 Screening compound: 8-methoxy-3-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C661-0166
8-methoxy-3-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-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

C661-0166

Molecular Formula

C23H22N4O3S (C23 H22 N4 O3 S)

Compound Name

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

IUPAC name

8-methoxy-3-[3-oxo-3-(1234-tetrahydroisoquinolin-2-yl)propyl]-2-sulfanylidene-1H2H3H4H5H-pyrimido[54-b]indol-4-one

SMILES

COc(cc1)cc2c1[nH]c(C(N1CCC(N(CC3)Cc4c3cccc4)=O)=O)c2NC1=S

InChI

InChI=1S/C23H22N4O3S/c1-30-16-6-7-18-17(12-16)20-21(24-18)22(29)27(23(31)25-20)11-9-19(28)26-10-8-14-4-2-3-5-15(14)13-26/h2-7,12,24H,8-11,13H2,1H3,(H,25,31)

InChI Key

QTJRPVLVAWWYSI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14780540

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.761

Distribution Coefficient, logD

2.761

Water Solubility, LogSw

-3.34

Polar Surface Area

58.853

Acid Dissociation Constant (pKa)

10.95

Base Dissociation Constant (pKb)

-2.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.10

C661-0166 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with C661-0166 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C661-0166?
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What is the minimum amount of C661-0166 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C661-0166
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C661-0166
  • 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 C661-0166 available by request