F394-0172 Screening compound: 2-{3-[(2-chlorophenyl)methyl]-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-5-yl}-N-[3-(methylsulfanyl)phenyl]acetamide

F394-0172 Screening compound: 2-{3-[(2-chlorophenyl)methyl]-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-5-yl}-N-[3-(methylsulfanyl)phenyl]acetamide
F394-0172 Screening compound: 2-{3-[(2-chlorophenyl)methyl]-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-5-yl}-N-[3-(methylsulfanyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F394-0172
2-{3-[(2-chlorophenyl)methyl]-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-5-yl}-N-[3-(methylsulfanyl)phenyl]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

F394-0172

Molecular Formula

C26H21ClN4O2S (C26 H21 ClN4 O2 S)

Compound Name

2-{3-[(2-chlorophenyl)methyl]-4-oxo-3H,4H,5H-pyrimido[5,4-b]indol-5-yl}-N-[3-(methylsulfanyl)phenyl]acetamide

IUPAC name

2-{3-[(2-chlorophenyl)methyl]-4-oxo-3H4H5H-pyrimido[54-b]indol-5-yl}-N-[3-(methylsulfanyl)phenyl]acetamide

SMILES

CSc1cccc(NC(Cn(c2c3cccc2)c2c3N=CN(Cc(cccc3)c3Cl)C2=O)=O)c1

InChI

InChI=1S/C26H21ClN4O2S/c1-34-19-9-6-8-18(13-19)29-23(32)15-31-22-12-5-3-10-20(22)24-25(31)26(33)30(16-28-24)14-17-7-2-4-11-21(17)27/h2-13,16H,14-15H2,1H3,(H,29,32)

InChI Key

UNIANQUWWAJREE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27122365

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.236

Distribution Coefficient, logD

5.236

Water Solubility, LogSw

-5.72

Polar Surface Area

48.078

Acid Dissociation Constant (pKa)

12.19

Base Dissociation Constant (pKb)

0.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.50

F394-0172 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with F394-0172 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F394-0172?
Check Price and Availability of F394-0172, 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 F394-0172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F394-0172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F394-0172
  • 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 F394-0172 available by request