3553-1717 Screening compound: 4-{3-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid

3553-1717 Screening compound: 4-{3-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid
3553-1717 Screening compound: 4-{3-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3553-1717
4-{3-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic 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

3553-1717

Molecular Formula

C23H25NO6 (C23 H25 NO6)

Compound Name

4-{3-[(2-tert-butyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid

IUPAC name

4-{3-[(2-tert-butyl-2-methyl-46-dioxo-13-dioxan-5-ylidene)methyl]-25-dimethyl-1H-pyrrol-1-yl}benzoic acid

SMILES

CC(C)(C)C(C)(OC(C1=Cc(cc2C)c(C)n2-c(cc2)ccc2C(O)=O)=O)OC1=O

InChI

InChI=1S/C23H25NO6/c1-13-11-16(14(2)24(13)17-9-7-15(8-10-17)19(25)26)12-18-20(27)29-23(6,22(3,4)5)30-21(18)28/h7-12H,1-6H3,(H,25,26)

InChI Key

LXPNTIVUYVRIEJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02636986

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.45

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.143

Distribution Coefficient, logD

1.256

Water Solubility, LogSw

-4.28

Polar Surface Area

72.421

Acid Dissociation Constant (pKa)

4.51

Base Dissociation Constant (pKb)

-4.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

3553-1717 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 3553-1717 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3553-1717?
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What is the minimum amount of 3553-1717 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3553-1717
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3553-1717
  • 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 3553-1717 available by request