4682-0062 Screening compound: 4-{[4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)benzoyl]amino}benzoic acid

4682-0062 Screening compound: 4-{[4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)benzoyl]amino}benzoic acid
4682-0062 Screening compound: 4-{[4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)benzoyl]amino}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4682-0062
4-{[4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)benzoyl]amino}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

4682-0062

Molecular Formula

C23H18N2O5 (C23 H18 N2 O5)

Compound Name

4-{[4-(3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)benzoyl]amino}benzoic acid

IUPAC name

4-(4-{35-dioxo-4-azatricyclo[5.2.1.0^{26}]dec-8-en-4-yl}benzamido)benzoic acid

SMILES

OC(c(cc1)ccc1NC(c(cc1)ccc1N(C(C1C2C3C=CC1C3)=O)C2=O)=O)=O

InChI

InChI=1S/C23H18N2O5/c26-20(24-16-7-3-13(4-8-16)23(29)30)12-5-9-17(10-6-12)25-21(27)18-14-1-2-15(11-14)19(18)22(25)28/h1-10,14-15,18-19H,11H2,(H,24,26)(H,29,30)

InChI Key

YZPJZVYRNIYICZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01884649

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.41

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.282

Distribution Coefficient, logD

-0.113

Water Solubility, LogSw

-2.85

Polar Surface Area

81.224

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

-3.10

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

21.70

4682-0062 in Drug Discovery

Included in Screening Libraries

Nucleic Acid Ligands (8311 compounds)

SH2 Library (10483 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Nervous system
  • Hemic and lymphatic
  • Immune system
  • Cancer
  • Endocrine
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 4682-0062 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4682-0062?
Check Price and Availability of 4682-0062, 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 4682-0062 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4682-0062
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4682-0062
  • 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 4682-0062 available by request