C906-0126 Screening compound: 4-({[3,4-dioxo-2-(pyrrolidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-[(2-methoxyphenyl)methyl]benzamide

C906-0126 Screening compound: 4-({[3,4-dioxo-2-(pyrrolidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-[(2-methoxyphenyl)methyl]benzamide
C906-0126 Screening compound: 4-({[3,4-dioxo-2-(pyrrolidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-[(2-methoxyphenyl)methyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C906-0126
4-({[3,4-dioxo-2-(pyrrolidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-[(2-methoxyphenyl)methyl]benzamide

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

C906-0126

Molecular Formula

C24H25N3O4 (C24 H25 N3 O4)

Compound Name

4-({[3,4-dioxo-2-(pyrrolidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-[(2-methoxyphenyl)methyl]benzamide

IUPAC name

4-({[34-dioxo-2-(pyrrolidin-1-yl)cyclobut-1-en-1-yl]amino}methyl)-N-[(2-methoxyphenyl)methyl]benzamide

SMILES

COc1c(CNC(c2ccc(CNC(C(C3=O)=O)=C3N3CCCC3)cc2)=O)cccc1

InChI

InChI=1S/C24H25N3O4/c1-31-19-7-3-2-6-18(19)15-26-24(30)17-10-8-16(9-11-17)14-25-20-21(23(29)22(20)28)27-12-4-5-13-27/h2-3,6-11,25H,4-5,12-15H2,1H3,(H,26,30)

InChI Key

GXYHZFLLHNMRPH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14807307

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.694

Distribution Coefficient, logD

2.689

Water Solubility, LogSw

-3.08

Polar Surface Area

73.268

Acid Dissociation Constant (pKa)

9.30

Base Dissociation Constant (pKb)

0.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

C906-0126 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C906-0126 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C906-0126?
Check Price and Availability of C906-0126, 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 C906-0126 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C906-0126
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C906-0126
  • 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 C906-0126 available by request