C676-0171 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-2-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}acetamide

C676-0171 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-2-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}acetamide
C676-0171 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-2-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C676-0171
N-[2-(1H-indol-3-yl)ethyl]-2-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}acetamide

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

C676-0171

Molecular Formula

C23H21N5O3S (C23 H21 N5 O3 S)

Compound Name

N-[2-(1H-indol-3-yl)ethyl]-2-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}acetamide

IUPAC name

N-[2-(1H-indol-3-yl)ethyl]-2-{8-methoxy-4-oxo-2-sulfanylidene-1H2H3H4H5H-pyrimido[54-b]indol-3-yl}acetamide

SMILES

COc(cc1)cc2c1[nH]c(C(N1CC(NCCc3c[nH]c4c3cccc4)=O)=O)c2NC1=S

InChI

InChI=1S/C23H21N5O3S/c1-31-14-6-7-18-16(10-14)20-21(26-18)22(30)28(23(32)27-20)12-19(29)24-9-8-13-11-25-17-5-3-2-4-15(13)17/h2-7,10-11,25-26H,8-9,12H2,1H3,(H,24,29)(H,27,32)

InChI Key

FTJGGIPHTHFZRJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781110

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.324

Distribution Coefficient, logD

2.324

Water Solubility, LogSw

-3.03

Polar Surface Area

77.004

Acid Dissociation Constant (pKa)

11.31

Base Dissociation Constant (pKb)

3.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

C676-0171 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 C676-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C676-0171?
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What is the minimum amount of C676-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C676-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C676-0171
  • 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 C676-0171 available by request