C406-0225 Screening compound: 4-({7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}oxy)-3-methoxybenzaldehyde

C406-0225 Screening compound: 4-({7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}oxy)-3-methoxybenzaldehyde
C406-0225 Screening compound: 4-({7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}oxy)-3-methoxybenzaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound C406-0225
4-({7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}oxy)-3-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

C406-0225

Molecular Formula

C22H18Cl2N4O5 (C22 H18 Cl2 N4 O5)

Compound Name

4-({7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}oxy)-3-methoxybenzaldehyde

IUPAC name

4-({7-[(24-dichlorophenyl)methyl]-13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl}oxy)-3-methoxybenzaldehyde

SMILES

CN(c1c(C(N2C)=O)n(Cc(ccc(Cl)c3)c3Cl)c(Oc(ccc(C=O)c3)c3OC)n1)C2=O

InChI

InChI=1S/C22H18Cl2N4O5/c1-26-19-18(20(30)27(2)22(26)31)28(10-13-5-6-14(23)9-15(13)24)21(25-19)33-16-7-4-12(11-29)8-17(16)32-3/h4-9,11H,10H2,1-3H3

InChI Key

SNSSZKDVRHYSOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03905957

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.31

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.744

Distribution Coefficient, logD

4.744

Water Solubility, LogSw

-5.10

Polar Surface Area

71.629

Acid Dissociation Constant (pKa)

21.80

Base Dissociation Constant (pKb)

3.33

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

C406-0225 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 C406-0225 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C406-0225 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C406-0225
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C406-0225
  • 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 C406-0225 available by request