D040-0444 Screening compound: 3-ethyl 7-methyl 8-methyl-1-(2-nitrophenyl)-9-phenyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3,7-dicarboxylate

D040-0444 Screening compound: 3-ethyl 7-methyl 8-methyl-1-(2-nitrophenyl)-9-phenyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3,7-dicarboxylate
D040-0444 Screening compound: 3-ethyl 7-methyl 8-methyl-1-(2-nitrophenyl)-9-phenyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3,7-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D040-0444
3-ethyl 7-methyl 8-methyl-1-(2-nitrophenyl)-9-phenyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3,7-dicarboxylate

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

D040-0444

Molecular Formula

C22H20N4O6S2 (C22 H20 N4 O6 S2)

Compound Name

3-ethyl 7-methyl 8-methyl-1-(2-nitrophenyl)-9-phenyl-4,6-dithia-1,2,9-triazaspiro[4.4]nona-2,7-diene-3,7-dicarboxylate

IUPAC name

3-ethyl 7-methyl 8-methyl-1-(2-nitrophenyl)-9-phenyl-46-dithia-129-triazaspiro[4.4]nona-27-diene-37-dicarboxylate

SMILES

CCOC(C(SC12SC(C(OC)=O)=C(C)N2c2ccccc2)=NN1c(cccc1)c1[N+]([O-])=O)=O

InChI

InChI=1S/C22H20N4O6S2/c1-4-32-21(28)19-23-25(16-12-8-9-13-17(16)26(29)30)22(34-19)24(15-10-6-5-7-11-15)14(2)18(33-22)20(27)31-3/h5-13H,4H2,1-3H3/t22-/m0/s1

InChI Key

MBXNEMJQEOEWPR-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD04178070

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.56

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.631

Distribution Coefficient, logD

4.631

Water Solubility, LogSw

-4.45

Polar Surface Area

90.163

Acid Dissociation Constant (pKa)

29.57

Base Dissociation Constant (pKb)

-3.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

D040-0444 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 D040-0444 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D040-0444?
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What is the minimum amount of D040-0444 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D040-0444
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D040-0444
  • 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 D040-0444 available by request