C748-0337 Screening compound: ethyl 4-{[2-({2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}piperidine-1-carboxylate

C748-0337 Screening compound: ethyl 4-{[2-({2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}piperidine-1-carboxylate
C748-0337 Screening compound: ethyl 4-{[2-({2-[4-(3-chlorophenyl)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 C748-0337
ethyl 4-{[2-({2-[4-(3-chlorophenyl)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

C748-0337

Molecular Formula

C24H32ClN5O4 (C24 H32 ClN5 O4)

Compound Name

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

IUPAC name

ethyl 4-{[2-({2-[4-(3-chlorophenyl)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)CCN1c1cccc(Cl)c1)=O

InChI

InChI=1S/C24H32ClN5O4/c1-2-34-24(33)30-9-6-18(7-10-30)27-21-20(22(31)23(21)32)26-8-11-28-12-14-29(15-13-28)19-5-3-4-17(25)16-19/h3-5,16,18,26-27H,2,6-15H2,1H3

InChI Key

HRBRIMQVDADENA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14791428

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490

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

2.206

Distribution Coefficient, logD

2.159

Water Solubility, LogSw

-3.33

Polar Surface Area

77.511

Acid Dissociation Constant (pKa)

9.91

Base Dissociation Constant (pKb)

6.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

54.20

C748-0337 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with C748-0337 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C748-0337?
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What is the minimum amount of C748-0337 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C748-0337
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C748-0337
  • 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 C748-0337 available by request