F399-0617 Screening compound: 3-({[3-(4-chlorobenzyl)-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2-yl]sulfanyl}methyl)-4-methoxybenzaldehyde

F399-0617 Screening compound: 3-({[3-(4-chlorobenzyl)-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2-yl]sulfanyl}methyl)-4-methoxybenzaldehyde
F399-0617 Screening compound: 3-({[3-(4-chlorobenzyl)-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2-yl]sulfanyl}methyl)-4-methoxybenzaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound F399-0617
3-({[3-(4-chlorobenzyl)-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2-yl]sulfanyl}methyl)-4-methoxybenzaldehyde

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

F399-0617

Molecular Formula

C25H18ClN3O3S2 (C25 H18 ClN3 O3 S2)

Compound Name

3-({[3-(4-chlorobenzyl)-4-oxo-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2-yl]sulfanyl}methyl)-4-methoxybenzaldehyde

IUPAC name

3-[({5-[(4-chlorophenyl)methyl]-6-oxo-8-thia-3510-triazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)31012-pentaen-4-yl}sulfanyl)methyl]-4-methoxybenzaldehyde

SMILES

COc1c(CSC(N(Cc(cc2)ccc2Cl)C2=O)=Nc3c2sc2c3cccn2)cc(C=O)cc1

InChI

InChI=1S/C25H18ClN3O3S2/c1-32-20-9-6-16(13-30)11-17(20)14-33-25-28-21-19-3-2-10-27-23(19)34-22(21)24(31)29(25)12-15-4-7-18(26)8-5-15/h2-11,13H,12,14H2,1H3

InChI Key

LYUYFCHORROPDT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27123701

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.02

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.456

Distribution Coefficient, logD

5.456

Water Solubility, LogSw

-6.24

Polar Surface Area

55.461

Acid Dissociation Constant (pKa)

31.21

Base Dissociation Constant (pKb)

2.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

F399-0617 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with F399-0617 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F399-0617?
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What is the minimum amount of F399-0617 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F399-0617
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F399-0617
  • 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 F399-0617 available by request