C748-0336 Screening compound: ethyl 4-{[2-({2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}piperidine-1-carboxylate

C748-0336 Screening compound: ethyl 4-{[2-({2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}piperidine-1-carboxylate
C748-0336 Screening compound: ethyl 4-{[2-({2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}piperidine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C748-0336
ethyl 4-{[2-({2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}piperidine-1-carboxylate

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

C748-0336

Molecular Formula

C24H32FN5O4 (C24 H32 FN5 O4)

Compound Name

ethyl 4-{[2-({2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}piperidine-1-carboxylate

IUPAC name

ethyl 4-{[2-({2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl}amino)-34-dioxocyclobut-1-en-1-yl]amino}piperidine-1-carboxylate

SMILES

CCOC(N(CC1)CCC1NC(C(C1=O)=O)=C1NCCN(CC1)CCN1c(cccc1)c1F)=O

InChI

InChI=1S/C24H32FN5O4/c1-2-34-24(33)30-10-7-17(8-11-30)27-21-20(22(31)23(21)32)26-9-12-28-13-15-29(16-14-28)19-6-4-3-5-18(19)25/h3-6,17,26-27H,2,7-16H2,1H3

InChI Key

OFGVWMADESUECP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14791427

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.801

Distribution Coefficient, logD

1.780

Water Solubility, LogSw

-2.15

Polar Surface Area

77.211

Acid Dissociation Constant (pKa)

9.91

Base Dissociation Constant (pKb)

6.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

54.20

C748-0336 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

Human GPCR Annotated Library (5539 compounds)

Human Proteases Annotated Library (2868 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with C748-0336 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C748-0336?
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What is the minimum amount of C748-0336 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C748-0336
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C748-0336
  • 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 C748-0336 available by request