4404-0217 Screening compound: 2-amino-4-(2,4-dichlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

4404-0217 Screening compound: 2-amino-4-(2,4-dichlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
4404-0217 Screening compound: 2-amino-4-(2,4-dichlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4404-0217
2-amino-4-(2,4-dichlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-3-yl)-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

4404-0217

Molecular Formula

C18H14Cl2N6O (C18 H14 Cl2 N6 O)

Compound Name

2-amino-4-(2,4-dichlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-3-yl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

IUPAC name

2-amino-4-(24-dichlorophenyl)-5-oxo-1-(1H-124-triazol-3-yl)-145678-hexahydroquinoline-3-carbonitrile

SMILES

NC(N(c1n[nH]cn1)C(CCC1)=C(C2c(ccc(Cl)c3)c3Cl)C1=O)=C2C#N

InChI

InChI=1S/C18H14Cl2N6O/c19-9-4-5-10(12(20)6-9)15-11(7-21)17(22)26(18-23-8-24-25-18)13-2-1-3-14(27)16(13)15/h4-6,8,15H,1-3,22H2,(H,23,24,25)/t15-/m1/s1

InChI Key

AFVNHNWGGLICGC-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD05026440

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.25

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.675

Distribution Coefficient, logD

2.675

Water Solubility, LogSw

-3.50

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

22.22

4404-0217 in Drug Discovery

Included in Screening Libraries

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 4404-0217 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4404-0217?
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What is the minimum amount of 4404-0217 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4404-0217
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4404-0217
  • 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 4404-0217 available by request