4404-0244 Screening compound: 2-amino-5-oxo-1-(1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

4404-0244 Screening compound: 2-amino-5-oxo-1-(1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
4404-0244 Screening compound: 2-amino-5-oxo-1-(1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4404-0244
2-amino-5-oxo-1-(1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

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

4404-0244

Molecular Formula

C19H15F3N6O (C19 H15 F3 N6 O)

Compound Name

2-amino-5-oxo-1-(1H-1,2,4-triazol-3-yl)-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

IUPAC name

2-amino-5-oxo-1-(1H-124-triazol-3-yl)-4-[2-(trifluoromethyl)phenyl]-145678-hexahydroquinoline-3-carbonitrile

SMILES

NC(N(c1n[nH]cn1)C(CCC1)=C(C2c3c(C(F)(F)F)cccc3)C1=O)=C2C#N

InChI

InChI=1S/C19H15F3N6O/c20-19(21,22)12-5-2-1-4-10(12)15-11(8-23)17(24)28(18-25-9-26-27-18)13-6-3-7-14(29)16(13)15/h1-2,4-5,9,15H,3,6-7,24H2,(H,25,26,27)/t15-/m1/s1

InChI Key

VTUQTFOPNZIXPJ-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD03081442

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.36

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.037

Distribution Coefficient, logD

2.037

Water Solubility, LogSw

-2.93

Polar Surface Area

87.007

Acid Dissociation Constant (pKa)

11.52

Base Dissociation Constant (pKb)

-0.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.32

4404-0244 in Drug Discovery

Included in Screening Libraries

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

C-Met Library (15277 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4404-0244 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4404-0244?
Check Price and Availability of 4404-0244, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4404-0244 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4404-0244
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4404-0244
  • 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 4404-0244 available by request