3699-1103 Screening compound: 5-(2,5-dimethyl-3-{[(5E)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid

3699-1103 Screening compound: 5-(2,5-dimethyl-3-{[(5E)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid
3699-1103 Screening compound: 5-(2,5-dimethyl-3-{[(5E)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3699-1103
5-(2,5-dimethyl-3-{[(5E)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid

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

3699-1103

Molecular Formula

C26H21N3O7 (C26 H21 N3 O7)

Compound Name

5-(2,5-dimethyl-3-{[(5E)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}-1H-pyrrol-1-yl)benzene-1,3-dicarboxylic acid

IUPAC name

5-(25-dimethyl-3-{[(5E)-1-(4-methylphenyl)-246-trioxo-13-diazinan-5-ylidene]methyl}-1H-pyrrol-1-yl)benzene-13-dicarboxylic acid

SMILES

Cc1cc(/C=C(\C(NC(N2c3ccc(C)cc3)=O)=O)/C2=O)c(C)n1-c1cc(C(O)=O)cc(C(O)=O)c1

InChI

InChI=1S/C26H21N3O7/c1-13-4-6-19(7-5-13)29-23(31)21(22(30)27-26(29)36)12-16-8-14(2)28(15(16)3)20-10-17(24(32)33)9-18(11-20)25(34)35/h4-12H,1-3H3,(H,32,33)(H,34,35)(H,27,30,36)

InChI Key

KJRLODIKLNROKQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624437

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.47

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.360

Distribution Coefficient, logD

-1.750

Water Solubility, LogSw

-3.30

Polar Surface Area

112.872

Acid Dissociation Constant (pKa)

2.02

Base Dissociation Constant (pKb)

-5.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.50

3699-1103 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3699-1103 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3699-1103?
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What is the minimum amount of 3699-1103 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3699-1103
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3699-1103
  • 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 3699-1103 available by request