F399-0576 Screening compound: 4-methoxy-3-({[4-oxo-3-(tetrahydro-2-furanylmethyl)-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2-yl]sulfanyl}methyl)benzaldehyde

F399-0576 Screening compound: 4-methoxy-3-({[4-oxo-3-(tetrahydro-2-furanylmethyl)-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2-yl]sulfanyl}methyl)benzaldehyde
F399-0576 Screening compound: 4-methoxy-3-({[4-oxo-3-(tetrahydro-2-furanylmethyl)-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2-yl]sulfanyl}methyl)benzaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound F399-0576
4-methoxy-3-({[4-oxo-3-(tetrahydro-2-furanylmethyl)-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2-yl]sulfanyl}methyl)benzaldehyde

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

F399-0576

Molecular Formula

C23H21N3O4S2 (C23 H21 N3 O4 S2)

Compound Name

4-methoxy-3-({[4-oxo-3-(tetrahydro-2-furanylmethyl)-3,4-dihydropyrido[3',2':4,5]thieno[3,2-d]pyrimidin-2-yl]sulfanyl}methyl)benzaldehyde

IUPAC name

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

SMILES

COc1c(CSC(N(CC2OCCC2)C2=O)=Nc3c2sc2ncccc23)cc(C=O)cc1

InChI

InChI=1S/C23H21N3O4S2/c1-29-18-7-6-14(12-27)10-15(18)13-31-23-25-19-17-5-2-8-24-21(17)32-20(19)22(28)26(23)11-16-4-3-9-30-16/h2,5-8,10,12,16H,3-4,9,11,13H2,1H3/t16-/m1/s1

InChI Key

JAQRBIQMBGEGQR-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD27123684

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.304

Distribution Coefficient, logD

3.304

Water Solubility, LogSw

-3.47

Polar Surface Area

64.115

Acid Dissociation Constant (pKa)

26.56

Base Dissociation Constant (pKb)

2.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

F399-0576 in Drug Discovery

Included in Screening Libraries

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

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 F399-0576 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F399-0576?
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What is the minimum amount of F399-0576 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F399-0576
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F399-0576
  • 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 F399-0576 available by request