C664-0171 Screening compound: 8-methoxy-3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one

C664-0171 Screening compound: 8-methoxy-3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-4-one
C664-0171 Screening compound: 8-methoxy-3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-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 C664-0171
8-methoxy-3-[4-oxo-4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-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

C664-0171

Molecular Formula

C26H26N4O3S (C26 H26 N4 O3 S)

Compound Name

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

IUPAC name

8-methoxy-3-[4-oxo-4-(4-phenyl-1236-tetrahydropyridin-1-yl)butyl]-2-sulfanylidene-1H2H3H4H5H-pyrimido[54-b]indol-4-one

SMILES

COc(cc1)cc2c1[nH]c(C(N1CCCC(N(CC3)CC=C3c3ccccc3)=O)=O)c2NC1=S

InChI

InChI=1S/C26H26N4O3S/c1-33-19-9-10-21-20(16-19)23-24(27-21)25(32)30(26(34)28-23)13-5-8-22(31)29-14-11-18(12-15-29)17-6-3-2-4-7-17/h2-4,6-7,9-11,16,27H,5,8,12-15H2,1H3,(H,28,34)

InChI Key

AYUIAENMDKBTHP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06745069

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.377

Distribution Coefficient, logD

3.377

Water Solubility, LogSw

-3.81

Polar Surface Area

58.919

Acid Dissociation Constant (pKa)

11.04

Base Dissociation Constant (pKb)

-1.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.90

C664-0171 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 C664-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C664-0171?
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What is the minimum amount of C664-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C664-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C664-0171
  • 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 C664-0171 available by request