3699-0330 Screening compound: 5-{3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzene-1,3-dicarboxylic acid

3699-0330 Screening compound: 5-{3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzene-1,3-dicarboxylic acid
3699-0330 Screening compound: 5-{3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzene-1,3-dicarboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3699-0330
5-{3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2,5-dimethyl-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

3699-0330

Molecular Formula

C21H19N3O7 (C21 H19 N3 O7)

Compound Name

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

IUPAC name

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

SMILES

Cc1cc(C=C(C(N(C)C(N2C)=O)=O)C2=O)c(C)n1-c1cc(C(O)=O)cc(C(O)=O)c1

InChI

InChI=1S/C21H19N3O7/c1-10-5-12(9-16-17(25)22(3)21(31)23(4)18(16)26)11(2)24(10)15-7-13(19(27)28)6-14(8-15)20(29)30/h5-9H,1-4H3,(H,27,28)(H,29,30)

InChI Key

AXZVLGVFVNRZQO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02624379

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.4

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.287

Distribution Coefficient, logD

-2.823

Water Solubility, LogSw

-2.09

Polar Surface Area

104.607

Acid Dissociation Constant (pKa)

2.02

Base Dissociation Constant (pKb)

-6.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

3699-0330 in Drug Discovery

Included in Screening Libraries

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

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 3699-0330 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3699-0330?
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What is the minimum amount of 3699-0330 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3699-0330
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3699-0330
  • 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 3699-0330 available by request