C804-0553 Screening compound: 4-({[2-(cyclopentylamino)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)-N-[(furan-2-yl)methyl]benzamide

C804-0553 Screening compound: 4-({[2-(cyclopentylamino)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)-N-[(furan-2-yl)methyl]benzamide
C804-0553 Screening compound: 4-({[2-(cyclopentylamino)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)-N-[(furan-2-yl)methyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C804-0553
4-({[2-(cyclopentylamino)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)-N-[(furan-2-yl)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

C804-0553

Molecular Formula

C22H23N3O4 (C22 H23 N3 O4)

Compound Name

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

IUPAC name

4-({[2-(cyclopentylamino)-34-dioxocyclobut-1-en-1-yl]amino}methyl)-N-[(furan-2-yl)methyl]benzamide

SMILES

O=C(c1ccc(CNC(C(C2=O)=O)=C2NC2CCCC2)cc1)NCc1ccco1

InChI

InChI=1S/C22H23N3O4/c26-20-18(19(21(20)27)25-16-4-1-2-5-16)23-12-14-7-9-15(10-8-14)22(28)24-13-17-6-3-11-29-17/h3,6-11,16,23,25H,1-2,4-5,12-13H2,(H,24,28)

InChI Key

XVIIMKSXMXYRCW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14800191

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.386

Distribution Coefficient, logD

2.378

Water Solubility, LogSw

-2.69

Polar Surface Area

80.175

Acid Dissociation Constant (pKa)

9.12

Base Dissociation Constant (pKb)

2.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

C804-0553 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with C804-0553 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C804-0553?
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What is the minimum amount of C804-0553 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C804-0553
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C804-0553
  • 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 C804-0553 available by request