3681-3300 Screening compound: ethyl 4-{5-[(1E)-2-[(4-chloro-3-nitrophenyl)carbamoyl]-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoate

3681-3300 Screening compound: ethyl 4-{5-[(1E)-2-[(4-chloro-3-nitrophenyl)carbamoyl]-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoate
3681-3300 Screening compound: ethyl 4-{5-[(1E)-2-[(4-chloro-3-nitrophenyl)carbamoyl]-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3681-3300
ethyl 4-{5-[(1E)-2-[(4-chloro-3-nitrophenyl)carbamoyl]-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoate

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

3681-3300

Molecular Formula

C23H16ClN3O6 (C23 H16 ClN3 O6)

Compound Name

ethyl 4-{5-[(1E)-2-[(4-chloro-3-nitrophenyl)carbamoyl]-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoate

IUPAC name

ethyl 4-{5-[(1E)-2-[(4-chloro-3-nitrophenyl)carbamoyl]-2-cyanoeth-1-en-1-yl]furan-2-yl}benzoate

SMILES

CCOC(c(cc1)ccc1-c1ccc(/C=C(/C(Nc(cc2)cc([N+]([O-])=O)c2Cl)=O)\C#N)o1)=O

InChI

InChI=1S/C23H16ClN3O6/c1-2-32-23(29)15-5-3-14(4-6-15)21-10-8-18(33-21)11-16(13-25)22(28)26-17-7-9-19(24)20(12-17)27(30)31/h3-12H,2H2,1H3,(H,26,28)

InChI Key

GNJTVHIKXDSXRV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02927957

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

465.85

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.613

Distribution Coefficient, logD

3.708

Water Solubility, LogSw

-6.03

Polar Surface Area

101.790

Acid Dissociation Constant (pKa)

5.50

Base Dissociation Constant (pKb)

-2.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

8.70

3681-3300 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 3681-3300 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3681-3300?
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What is the minimum amount of 3681-3300 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3681-3300
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3681-3300
  • 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 3681-3300 available by request