C676-0067 Screening compound: N-[(4-chlorophenyl)methyl]-2-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}acetamide

C676-0067 Screening compound: N-[(4-chlorophenyl)methyl]-2-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}acetamide
C676-0067 Screening compound: N-[(4-chlorophenyl)methyl]-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 C676-0067
N-[(4-chlorophenyl)methyl]-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

C676-0067

Molecular Formula

C20H17ClN4O3S (C20 H17 ClN4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)cc2c1[nH]c(C(N1CC(NCc(cc3)ccc3Cl)=O)=O)c2NC1=S

InChI

InChI=1S/C20H17ClN4O3S/c1-28-13-6-7-15-14(8-13)17-18(23-15)19(27)25(20(29)24-17)10-16(26)22-9-11-2-4-12(21)5-3-11/h2-8,23H,9-10H2,1H3,(H,22,26)(H,24,29)

InChI Key

KGNXKTNEOHUWGX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781091

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.9

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.793

Distribution Coefficient, logD

2.793

Water Solubility, LogSw

-3.56

Polar Surface Area

67.291

Acid Dissociation Constant (pKa)

11.31

Base Dissociation Constant (pKb)

-1.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

C676-0067 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 C676-0067 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C676-0067?
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What is the minimum amount of C676-0067 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C676-0067
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C676-0067
  • 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 C676-0067 available by request