5553-0470 Screening compound: 3-{2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1H-pyrrol-1-yl}-2-methylbenzoic acid

5553-0470 Screening compound: 3-{2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1H-pyrrol-1-yl}-2-methylbenzoic acid
5553-0470 Screening compound: 3-{2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1H-pyrrol-1-yl}-2-methylbenzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5553-0470
3-{2,5-dimethyl-3-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-1H-pyrrol-1-yl}-2-methylbenzoic 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

5553-0470

Molecular Formula

C19H17N3O5 (C19 H17 N3 O5)

Compound Name

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

IUPAC name

3-{25-dimethyl-3-[(246-trioxo-13-diazinan-5-ylidene)methyl]-1H-pyrrol-1-yl}-2-methylbenzoic acid

SMILES

Cc1cc(C=C(C(NC(N2)=O)=O)C2=O)c(C)n1-c1c(C)c(C(O)=O)ccc1

InChI

InChI=1S/C19H17N3O5/c1-9-7-12(8-14-16(23)20-19(27)21-17(14)24)11(3)22(9)15-6-4-5-13(10(15)2)18(25)26/h4-8H,1-3H3,(H,25,26)(H2,20,21,23,24,27)

InChI Key

JYGJUZCGJWQTKR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03712373

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.643

Distribution Coefficient, logD

-2.966

Water Solubility, LogSw

-2.39

Polar Surface Area

93.415

Acid Dissociation Constant (pKa)

2.79

Base Dissociation Constant (pKb)

-4.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

5553-0470 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 5553-0470 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5553-0470?
Check Price and Availability of 5553-0470, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5553-0470 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5553-0470
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5553-0470
  • 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 5553-0470 available by request