4591-0328 Screening compound: 2-({3-[(2,5-DIMETHOXYPHENYL)CARBAMOYL]PHENYL}CARBAMOYL)BENZOIC ACID

4591-0328 Screening compound: 2-({3-[(2,5-DIMETHOXYPHENYL)CARBAMOYL]PHENYL}CARBAMOYL)BENZOIC ACID
4591-0328 Screening compound: 2-({3-[(2,5-DIMETHOXYPHENYL)CARBAMOYL]PHENYL}CARBAMOYL)BENZOIC ACID alternative view

Chemical Structure Depiction of ChemDiv screening compound 4591-0328
2-({3-[(2,5-DIMETHOXYPHENYL)CARBAMOYL]PHENYL}CARBAMOYL)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

4591-0328

Molecular Formula

C23H20N2O6 (C23 H20 N2 O6)

Compound Name

2-({3-[(2,5-DIMETHOXYPHENYL)CARBAMOYL]PHENYL}CARBAMOYL)BENZOIC ACID

IUPAC name

n/a

SMILES

COc(cc1)cc(NC(c2cccc(NC(c(cccc3)c3C(O)=O)=O)c2)=O)c1OC

InChI

InChI=1S/C23H20N2O6/c1-30-16-10-11-20(31-2)19(13-16)25-21(26)14-6-5-7-15(12-14)24-22(27)17-8-3-4-9-18(17)23(28)29/h3-13H,1-2H3,(H,24,27)(H,25,26)(H,28,29)

InChI Key

IWBQOZSUOFSKET-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03070703

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.42

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.289

Distribution Coefficient, logD

-1.154

Water Solubility, LogSw

-3.74

Polar Surface Area

89.305

Acid Dissociation Constant (pKa)

2.96

Base Dissociation Constant (pKb)

-0.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

4591-0328 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

Autophagy-Targeted Library (4564 compounds)

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system

References: we are preparing a list of scientific research reports with 4591-0328 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4591-0328?
Check Price and Availability of 4591-0328, 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 4591-0328 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4591-0328
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4591-0328
  • 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 4591-0328 available by request