C804-1012 Screening compound: N-[(3-methoxyphenyl)methyl]-4-({[2-(morpholin-4-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide

C804-1012 Screening compound: N-[(3-methoxyphenyl)methyl]-4-({[2-(morpholin-4-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide
C804-1012 Screening compound: N-[(3-methoxyphenyl)methyl]-4-({[2-(morpholin-4-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C804-1012
N-[(3-methoxyphenyl)methyl]-4-({[2-(morpholin-4-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}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

C804-1012

Molecular Formula

C24H25N3O5 (C24 H25 N3 O5)

Compound Name

N-[(3-methoxyphenyl)methyl]-4-({[2-(morpholin-4-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide

IUPAC name

N-[(3-methoxyphenyl)methyl]-4-({[2-(morpholin-4-yl)-34-dioxocyclobut-1-en-1-yl]amino}methyl)benzamide

SMILES

COc1cccc(CNC(c2ccc(CNC(C(C3=O)=O)=C3N3CCOCC3)cc2)=O)c1

InChI

InChI=1S/C24H25N3O5/c1-31-19-4-2-3-17(13-19)15-26-24(30)18-7-5-16(6-8-18)14-25-20-21(23(29)22(20)28)27-9-11-32-12-10-27/h2-8,13,25H,9-12,14-15H2,1H3,(H,26,30)

InChI Key

RTJSDDJWBYVJBS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14800233

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.690

Distribution Coefficient, logD

1.685

Water Solubility, LogSw

-2.13

Polar Surface Area

80.724

Acid Dissociation Constant (pKa)

9.30

Base Dissociation Constant (pKb)

1.10

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

C804-1012 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with C804-1012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C804-1012?
Check Price and Availability of C804-1012, 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 C804-1012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C804-1012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C804-1012
  • 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 C804-1012 available by request