C676-0061 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}acetamide

C676-0061 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{8-methoxy-4-oxo-2-sulfanylidene-1H,2H,3H,4H,5H-pyrimido[5,4-b]indol-3-yl}acetamide
C676-0061 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)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 C676-0061
N-[(2H-1,3-benzodioxol-5-yl)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

C676-0061

Molecular Formula

C21H18N4O5S (C21 H18 N4 O5 S)

Compound Name

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

IUPAC name

N-[(2H-13-benzodioxol-5-yl)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)cc4c3OCO4)=O)=O)c2NC1=S

InChI

InChI=1S/C21H18N4O5S/c1-28-12-3-4-14-13(7-12)18-19(23-14)20(27)25(21(31)24-18)9-17(26)22-8-11-2-5-15-16(6-11)30-10-29-15/h2-7,23H,8-10H2,1H3,(H,22,26)(H,24,31)

InChI Key

YICVQSGJIVTLKP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14781088

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.46

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.112

Distribution Coefficient, logD

2.112

Water Solubility, LogSw

-3.07

Polar Surface Area

84.407

Acid Dissociation Constant (pKa)

11.31

Base Dissociation Constant (pKb)

0.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

C676-0061 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 C676-0061 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C676-0061?
Check Price and Availability of C676-0061, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C676-0061 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C676-0061
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C676-0061
  • 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 C676-0061 available by request