1834-0016 Screening compound: 4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

1834-0016 Screening compound: 4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
1834-0016 Screening compound: 4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 1834-0016
4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

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

1834-0016

Molecular Formula

C21H24N2O (C21 H24 N2 O)

Compound Name

4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

4-(4-ethylphenyl)-277-trimethyl-5-oxo-145678-hexahydroquinoline-3-carbonitrile

SMILES

CCc1ccc(C2C(C#N)=C(C)NC(CC(C)(C)C3)=C2C3=O)cc1

InChI

InChI=1S/C21H24N2O/c1-5-14-6-8-15(9-7-14)19-16(12-22)13(2)23-17-10-21(3,4)11-18(24)20(17)19/h6-9,19,23H,5,10-11H2,1-4H3/t19-/m1/s1

InChI Key

UTCBNEKLZHKTHN-LJQANCHMSA-N

MDL Number (MFCD)

MFCD00816372

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

320.43

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.170

Distribution Coefficient, logD

1.269

Water Solubility, LogSw

-4.23

Polar Surface Area

40.977

Acid Dissociation Constant (pKa)

4.50

Base Dissociation Constant (pKb)

-3.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

1834-0016 in Drug Discovery

Included in Screening Libraries

C-Met Library (15277 compounds)

KRAS-Targeted Library (16000 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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

References: we are preparing a list of scientific research reports with 1834-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1834-0016?
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What is the minimum amount of 1834-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1834-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1834-0016
  • 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 1834-0016 available by request