C664-0158 Screening compound: 8-methoxy-3-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one

C664-0158 Screening compound: 8-methoxy-3-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one
C664-0158 Screening compound: 8-methoxy-3-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C664-0158
8-methoxy-3-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl]-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

C664-0158

Molecular Formula

C24H24N4O3S (C24 H24 N4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)cc2c1[nH]c(C(N1CCCC(N(CC3)Cc4c3cccc4)=O)=O)c2NC1=S

InChI

InChI=1S/C24H24N4O3S/c1-31-17-8-9-19-18(13-17)21-22(25-19)23(30)28(24(32)26-21)11-4-7-20(29)27-12-10-15-5-2-3-6-16(15)14-27/h2-3,5-6,8-9,13,25H,4,7,10-12,14H2,1H3,(H,26,32)

InChI Key

JVYFHJWSAORXKR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14780585

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.767

Distribution Coefficient, logD

2.767

Water Solubility, LogSw

-3.32

Polar Surface Area

58.853

Acid Dissociation Constant (pKa)

11.04

Base Dissociation Constant (pKb)

-1.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

C664-0158 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with C664-0158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C664-0158?
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What is the minimum amount of C664-0158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C664-0158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C664-0158
  • 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 C664-0158 available by request