1883-0028 Screening compound: 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-4-yl)phenyl acetate

1883-0028 Screening compound: 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-4-yl)phenyl acetate
1883-0028 Screening compound: 4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-4-yl)phenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 1883-0028
4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-4-yl)phenyl acetate

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

1883-0028

Molecular Formula

C21H22N2O3 (C21 H22 N2 O3)

Compound Name

4-(3-cyano-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-4-yl)phenyl acetate

IUPAC name

4-(3-cyano-277-trimethyl-5-oxo-145678-hexahydroquinolin-4-yl)phenyl acetate

SMILES

CC(C)(C1)CC(NC(C)=C(C2c(cc3)ccc3OC(C)=O)C#N)=C2C1=O

InChI

InChI=1S/C21H22N2O3/c1-12-16(11-22)19(14-5-7-15(8-6-14)26-13(2)24)20-17(23-12)9-21(3,4)10-18(20)25/h5-8,19,23H,9-10H2,1-4H3/t19-/m1/s1

InChI Key

ARGWLNOMPXYPQN-LJQANCHMSA-N

MDL Number (MFCD)

MFCD00816373

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.718

Distribution Coefficient, logD

-0.183

Water Solubility, LogSw

-3.19

Polar Surface Area

61.729

Acid Dissociation Constant (pKa)

4.50

Base Dissociation Constant (pKb)

-3.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

1883-0028 in Drug Discovery

Included in Screening Libraries

C-Met Library (15277 compounds)

Frequent Hitters Library (7624 compounds)

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • Receptor's ligands
Structure:
  • Pool

References: we are preparing a list of scientific research reports with 1883-0028 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1883-0028?
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What is the minimum amount of 1883-0028 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1883-0028
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1883-0028
  • 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 1883-0028 available by request